Trifluoperazine C21H24F3N3S 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) = 5.11
 Log Kow (Exper. database match) = 5.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 452.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.94E-009 (Modified Grain method)
 BP (exp database): 202-210 @ 0.6 mm Hg deg C
 Subcooled liquid VP: 4.29E-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): 0.1101
 log Kow used: 5.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 12.2 mg/L (24 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3416 mg/L
 Wat Sol (Exper. database match) = 12.20
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.867E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.03 (exp database)
 Log Kaw used: -10.288 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.318
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5827
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.0213 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.1214 (months )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4174
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.5381
 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): 5.72E-005 Pa (4.29E-007 mm Hg)
 Log Koa (Koawin est ): 15.318
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0524 
 Octanol/air (Koa) model: 511 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.655 
 Mackay model : 0.808 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 170.4105 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.753 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.288E+006
 Log Koc: 6.110 

 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 = 3.173 (BCF = 1490)
 log Kow used: 5.03 (expkow database)

 Volatilization from Water:
 Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.38E+008 hours (3.908E+007 days)
 Half-Life from Model Lake : 1.023E+010 hours (4.264E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 78.63 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.95 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 6.52e-006 1.51 1000 
 Water 2.85 4.32e+003 1000 
 Soil 82.3 8.64e+003 1000 
 Sediment 14.8 3.89e+004 0 
 Persistence Time: 9.54e+003 hr