THIORIDAZINE C21H26N2S2 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) = 6.45
 Log Kow (Exper. database match) = 5.90
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 476.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 201.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method)
 MP (exp database): 73 deg C
 BP (exp database): 230 @ 0.02 mm Hg deg C
 Subcooled liquid VP: 1.05E-007 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): 0.03361
 log Kow used: 5.90 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.14219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.50E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.353E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.90 (exp database)
 Log Kaw used: -9.212 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.112
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1606
 Biowin2 (Non-Linear Model) : 0.0012
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8706 (months )
 Biowin4 (Primary Survey Model) : 2.7371 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3115
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.5294
 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): 1.4E-005 Pa (1.05E-007 mm Hg)
 Log Koa (Koawin est ): 15.112
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.214 
 Octanol/air (Koa) model: 318 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.886 
 Mackay model : 0.945 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 322.6416 E-12 cm3/molecule-sec
 Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.869 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.372E+005
 Log Koc: 5.868 

 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 = 3.843 (BCF = 6966)
 log Kow used: 5.90 (expkow database)

 Volatilization from Water:
 Henry LC: 1.5E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.514E+007 hours (3.131E+006 days)
 Half-Life from Model Lake : 8.197E+008 hours (3.415E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 91.68 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 90.91 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 5.78e-005 0.796 1000 
 Water 2.66 1.44e+003 1000 
 Soil 52 2.88e+003 1000 
 Sediment 45.4 1.3e+004 0 
 Persistence Time: 5.04e+003 hr