1,4-Dihydropyridine C5H7N 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) = 0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.39 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.985e+005
 log Kow used: 0.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.1974e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.16E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.000E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.76 (KowWin est)
 Log Kaw used: -2.769 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.529
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8628
 Biowin2 (Non-Linear Model) : 0.9510
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0443 (weeks )
 Biowin4 (Primary Survey Model) : 3.7740 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5486
 Biowin6 (MITI Non-Linear Model): 0.5622
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5993
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.03E+003 Pa (7.75 mm Hg)
 Log Koa (Koawin est ): 3.529
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.9E-009 
 Octanol/air (Koa) model: 8.3E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-007 
 Mackay model : 2.32E-007 
 Octanol/air (Koa) model: 6.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.6140 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.975 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
 Half-Life = 0.504 Days (at 7E11 mol/cm3)
 Half-Life = 12.090 Hrs
 Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.39
 Log Koc: 1.970 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.76 (estimated)

 Volatilization from Water:
 Henry LC: 4.16E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.6 hours
 Half-Life from Model Lake : 223.8 hours (9.326 days)

 Removal In Wastewater Treatment:
 Total removal: 4.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 2.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.397 1.68 1000 
 Water 47.3 360 1000 
 Soil 52.2 720 1000 
 Sediment 0.0912 3.24e+003 0 
 Persistence Time: 280 hr