netrin C20H31NO2 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): 384.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.6E-006 (Modified Grain method)
 Subcooled liquid VP: 1.99E-005 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): 1.643
 log Kow used: 5.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.74E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.60 (KowWin est)
 Log Kaw used: -5.951 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.551
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4907
 Biowin2 (Non-Linear Model) : 0.4472
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0212 (months )
 Biowin4 (Primary Survey Model) : 3.0402 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4791
 Biowin6 (MITI Non-Linear Model): 0.2776
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9662
 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): 0.00265 Pa (1.99E-005 mm Hg)
 Log Koa (Koawin est ): 11.551
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00113 
 Octanol/air (Koa) model: 0.0873 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0392 
 Mackay model : 0.0829 
 Octanol/air (Koa) model: 0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 113.8659 E-12 cm3/molecule-sec
 Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.409E+004
 Log Koc: 4.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.719E-002 L/mol-sec
 Kb Half-Life at pH 8: 119.394 days 
 Kb Half-Life at pH 7: 3.269 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.609 (BCF = 4062)
 log Kow used: 5.60 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.808E+004 hours (1586 days)
 Half-Life from Model Lake : 4.155E+005 hours (1.731E+004 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 0.0242 2.25 1000 
 Water 4.5 1.44e+003 1000 
 Soil 49 2.88e+003 1000 
 Sediment 46.5 1.3e+004 0 
 Persistence Time: 3.38e+003 hr