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CSID:94578, http://www.londonchinatown.org/Chemical-Structure.94578.html (accessed 14:52, Sep 10, 2021) CopyCopied




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Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations:

ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 57 Å2
Polarizability:
Surconfront Tension:
Molar Volume:

Predicted information is generated using the US Environpsychological Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -4.63 Boiling Pt, Melting Pt, Vapor Prescertain Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.04 (Adapted Stein & Brown method) Melting Pt (deg C): 194.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-012 (Modified Grain method) Subcooled liquid VP: 2.3E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : Incomplete Group Method: Incomplete Henrys LC : 4.279E-019 atm-m3/mole Log Octanol-Air Partition Coeffective (25 deg C) : Can Not Estimate (have the right to not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7073 Biowin2 (Non-Liclose to Model) : 0.8593 Expert Survey Biodestruction Results: Biowin3 (Ultimate Survey Model): 3.0125 (weeks ) Biowin4 (Primary Survey Model) : 3.7259 (days-weeks ) MITI Biodestruction Probability: Biowin5 (MITI Linear Model) : 0.4609 Biowin6 (MITI Non-Liclose to Model): 0.5218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 Ready Biodegradcapability Prediction: NOHydrocarbon Biodestruction (BioHCwin v1.01): Structure incompatible through current estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 3.07E-008 Pa (2.3E-010 mm Hg) Log Koa (): not accessible Kp (particle/gas partition coef. (m3/ug)): Mackay version : 97.8 Octanol/air (Koa) model: not easily accessible Fractivity sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay version : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1400 E-12 cm3/molecule-sec Half-Life = 76.400 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reactivity Estimation Fractivity sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction might be resistant to atmospheric oxidation Soil Adsorption Coeffective (PCKOCWIN v1.66): Koc : 35.04 Log Koc: 1.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants deserve to NOT be estimated for this structure! Bioaccumulation Quotes from Log Kow (BCFWIN v2.17): Log BCF from regression-based approach = 0.500 (BCF = 3.162) log Kow used: -4.63 (estimated) Volatilization from Water: Henry LC: 4.28E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.258E+015 hours (5.24E+013 days) Half-Life from Model Lake : 1.372E+016 hrs (5.716E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (utilizing 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.02e-008 1.83e+003 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr

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