amfecloral C11H12Cl3N structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 290.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 48.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00194 (Modified Grain method)
 Subcooled liquid VP: 0.00321 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): 3.068
 log Kow used: 4.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.42067 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Schiff Bases
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.201E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.46 (KowWin est)
 Log Kaw used: -2.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.246
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2862
 Biowin2 (Non-Linear Model) : 0.0035
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8300 (months )
 Biowin4 (Primary Survey Model) : 2.9471 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1197
 Biowin6 (MITI Non-Linear Model): 0.0018
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3341
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.428 Pa (0.00321 mm Hg)
 Log Koa (Koawin est ): 7.246
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.01E-006 
 Octanol/air (Koa) model: 4.33E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000253 
 Mackay model : 0.00056 
 Octanol/air (Koa) model: 0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6812 E-12 cm3/molecule-sec
 Half-Life = 1.232 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.785 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.141E+004
 Log Koc: 4.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.731 (BCF = 538.5)
 log Kow used: 4.46 (estimated)

 Volatilization from Water:
 Henry LC: 4E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 25.47 hours (1.061 days)
 Half-Life from Model Lake : 414.2 hours (17.26 days)

 Removal In Wastewater Treatment:
 Total removal: 54.52 percent
 Total biodegradation: 0.50 percent
 Total sludge adsorption: 53.09 percent
 Total to Air: 0.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.674 29.6 1000 
 Water 10.4 1.44e+003 1000 
 Soil 79.6 2.88e+003 1000 
 Sediment 9.32 1.3e+004 0 
 Persistence Time: 1.73e+003 hr