Pyrrole-2-carbonitrile C5H4N2 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) = 0.43
 Log Kow (Exper. database match) = 1.13
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7240
 log Kow used: 1.13 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7361.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.77E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.348E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.13 (exp database)
 Log Kaw used: -5.445 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0107
 Biowin2 (Non-Linear Model) : 0.9982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9133 (weeks )
 Biowin4 (Primary Survey Model) : 3.6497 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5344
 Biowin6 (MITI Non-Linear Model): 0.6133
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5498
 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): 24.5 Pa (0.184 mm Hg)
 Log Koa (Koawin est ): 6.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-007 
 Octanol/air (Koa) model: 9.23E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-006 
 Mackay model : 9.78E-006 
 Octanol/air (Koa) model: 7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.4228 E-12 cm3/molecule-sec
 Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.608 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 53.21
 Log Koc: 1.726 

 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 = 0.170 (BCF = 1.479)
 log Kow used: 1.13 (expkow database)

 Volatilization from Water:
 Henry LC: 8.77E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6408 hours (267 days)
 Half-Life from Model Lake : 6.998E+004 hours (2916 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.859 13.2 1000 
 Water 38.5 360 1000 
 Soil 60.6 720 1000 
 Sediment 0.0794 3.24e+003 0 
 Persistence Time: 445 hr