Methyl nicotinate C7H7NO2 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) = 0.64
 Log Kow (Exper. database match) = 0.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.188 (Modified Grain method)
 MP (exp database): 42.5 deg C
 BP (exp database): 204 deg C
 Subcooled liquid VP: 0.271 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): 1.683e+004
 log Kow used: 0.83 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.76e+004 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.4241e+005 mg/L
 Wat Sol (Exper. database match) = 47600.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.54E-008 atm-m3/mole
 Group Method: 2.03E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (exp database)
 Log Kaw used: -5.731 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.561
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7019
 Biowin2 (Non-Linear Model) : 0.9708
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8222 (weeks )
 Biowin4 (Primary Survey Model) : 3.8601 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6477
 Biowin6 (MITI Non-Linear Model): 0.7413
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1877
 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): 36.1 Pa (0.271 mm Hg)
 Log Koa (Koawin est ): 6.561
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.3E-008 
 Octanol/air (Koa) model: 8.93E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3E-006 
 Mackay model : 6.64E-006 
 Octanol/air (Koa) model: 7.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3365 E-12 cm3/molecule-sec
 Half-Life = 31.789 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 77.53
 Log Koc: 1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
 Kb Half-Life at pH 8: 200.670 days 
 Kb Half-Life at pH 7: 5.494 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.83 (expkow database)

 Volatilization from Water:
 Henry LC: 2.03E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.378E+004 hours (1407 days)
 Half-Life from Model Lake : 3.686E+005 hours (1.536E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.443 763 1000 
 Water 36.2 360 1000 
 Soil 63.3 720 1000 
 Sediment 0.0705 3.24e+003 0 
 Persistence Time: 583 hr