Doxylamine C17H22N2O 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) = 2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 357.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.78E-005 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 139 @ 0.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1748
 log Kow used: 2.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.43E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.787E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (KowWin est)
 Log Kaw used: -9.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.950
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1442
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9339 (months )
 Biowin4 (Primary Survey Model) : 2.9926 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0326
 Biowin6 (MITI Non-Linear Model): 0.0135
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0166
 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): 0.0117 Pa (8.78E-005 mm Hg)
 Log Koa (Koawin est ): 11.950
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000256 
 Octanol/air (Koa) model: 0.219 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00917 
 Mackay model : 0.0201 
 Octanol/air (Koa) model: 0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 111.5260 E-12 cm3/molecule-sec
 Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.151 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.274E+004
 Log Koc: 4.105 

 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 = 1.126 (BCF = 13.36)
 log Kow used: 2.37 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.497E+008 hours (6.238E+006 days)
 Half-Life from Model Lake : 1.633E+009 hours (6.806E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.78 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.68 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 3.9e-005 2.3 1000 
 Water 16.4 1.44e+003 1000 
 Soil 83.5 2.88e+003 1000 
 Sediment 0.111 1.3e+004 0 
 Persistence Time: 2.25e+003 hr