Salubrinal C21H17Cl3N4OS 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) = 5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 635.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 276.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method)
 Subcooled liquid VP: 8.49E-012 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): 0.01605
 log Kow used: 5.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.78668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.53E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.60 (KowWin est)
 Log Kaw used: -15.841 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.441
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5494
 Biowin2 (Non-Linear Model) : 0.0198
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3208 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.1160 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3391
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.8223
 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): 1.13E-009 Pa (8.49E-012 mm Hg)
 Log Koa (Koawin est ): 21.441
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.65E+003 
 Octanol/air (Koa) model: 6.78E+008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 226.6772 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 229.3372 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 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 : 1.204E+006
 Log Koc: 6.081 

 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 = 3.609 (BCF = 4061)
 log Kow used: 5.60 (estimated)

 Volatilization from Water:
 Henry LC: 3.53E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.633E+014 hours (1.514E+013 days)
 Half-Life from Model Lake : 3.963E+015 hours (1.651E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 89.42 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.67 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 8.55e-007 1.09 1000 
 Water 1.79 4.32e+003 1000 
 Soil 68.5 8.64e+003 1000 
 Sediment 29.7 3.89e+004 0 
 Persistence Time: 1.15e+004 hr