2-phenyl-2-oxazoline-4-carboxylic acid tert-butyl ester C14H17NO3 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) = 3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.33E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000357 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): 24.18
 log Kow used: 3.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 66.275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.25E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.518E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (KowWin est)
 Log Kaw used: -5.036 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.556
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7482
 Biowin2 (Non-Linear Model) : 0.9747
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6028 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5714 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4623
 Biowin6 (MITI Non-Linear Model): 0.2685
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0955
 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): 0.0476 Pa (0.000357 mm Hg)
 Log Koa (Koawin est ): 8.556
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.3E-005 
 Octanol/air (Koa) model: 8.83E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00227 
 Mackay model : 0.00502 
 Octanol/air (Koa) model: 0.00702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.6297 E-12 cm3/molecule-sec
 Half-Life = 1.006 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.075 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00364 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 351.6
 Log Koc: 2.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.317 years 
 Kb Half-Life at pH 7: 13.170 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.010 (BCF = 102.3)
 log Kow used: 3.52 (estimated)

 Volatilization from Water:
 Henry LC: 2.25E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4094 hours (170.6 days)
 Half-Life from Model Lake : 4.479E+004 hours (1866 days)

 Removal In Wastewater Treatment:
 Total removal: 13.50 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.31 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.53 24.1 1000 
 Water 15.9 900 1000 
 Soil 82.4 1.8e+003 1000 
 Sediment 1.21 8.1e+003 0 
 Persistence Time: 1.24e+003 hr