heptabarbital C13H18N2O3 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) = 2.79
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 575.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.88E-012 (Modified Grain method)
 MP (exp database): 174 deg C
 Subcooled liquid VP: 3.11E-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): 435.2
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 250 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 542.94 mg/L
 Wat Sol (Exper. database match) = 250.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.81E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.720E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -10.555 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.585
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4445
 Biowin2 (Non-Linear Model) : 0.0937
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3332 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1898
 Biowin6 (MITI Non-Linear Model): 0.0665
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2253
 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): 4.15E-008 Pa (3.11E-010 mm Hg)
 Log Koa (Koawin est ): 12.585
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 72.3 
 Octanol/air (Koa) model: 0.944 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.2467 E-12 cm3/molecule-sec
 Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.293 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 452.9
 Log Koc: 2.656 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 6.81E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.36E+009 hours (5.667E+007 days)
 Half-Life from Model Lake : 1.484E+010 hours (6.183E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00388 1.53 1000 
 Water 22.8 900 1000 
 Soil 77.1 1.8e+003 1000 
 Sediment 0.0913 8.1e+003 0 
 Persistence Time: 1.39e+003 hr