Paliperidone C₂₃H₂₇FN₄O₃ structure

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) = 1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 586.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 252.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method)
 Subcooled liquid VP: 3.96E-013 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): 45.21
 log Kow used: 1.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 736.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.92E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.626E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (KowWin est)
 Log Kaw used: -18.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.440
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0472
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6258 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2242 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0717
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.8698
 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): 5.28E-011 Pa (3.96E-013 mm Hg)
 Log Koa (Koawin est ): 20.440
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.68E+004 
 Octanol/air (Koa) model: 6.76E+007 
 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 = 162.0350 E-12 cm3/molecule-sec
 Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.792 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 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 : 2.213E+005
 Log Koc: 5.345 

 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 = 0.802 (BCF = 6.338)
 log Kow used: 1.95 (estimated)

 Volatilization from Water:
 Henry LC: 7.92E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.527E+017 hours (6.361E+015 days)
 Half-Life from Model Lake : 1.665E+018 hours (6.939E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 2.20 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.11 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 1.44e-007 0.887 1000 
 Water 24.7 4.32e+003 1000 
 Soil 75.2 8.64e+003 1000 
 Sediment 0.0946 3.89e+004 0 
 Persistence Time: 2.88e+003 hr