ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate C14H16N2O3 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) = 1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 413.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 165.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method)
 Subcooled liquid VP: 3.94E-006 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): 590.2
 log Kow used: 1.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1791.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.04E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.81 (KowWin est)
 Log Kaw used: -10.782 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.592
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9259
 Biowin2 (Non-Linear Model) : 0.9945
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7862 (weeks )
 Biowin4 (Primary Survey Model) : 3.7060 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3631
 Biowin6 (MITI Non-Linear Model): 0.2295
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6489
 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): 0.000525 Pa (3.94E-006 mm Hg)
 Log Koa (Koawin est ): 12.592
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00571 
 Octanol/air (Koa) model: 0.959 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.171 
 Mackay model : 0.314 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.4776 E-12 cm3/molecule-sec
 Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.251 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 491.7
 Log Koc: 2.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
 Kb Half-Life at pH 8: 11.238 years 
 Kb Half-Life at pH 7: 112.381 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.693 (BCF = 4.937)
 log Kow used: 1.81 (estimated)

 Volatilization from Water:
 Henry LC: 4.04E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.338E+009 hours (9.742E+007 days)
 Half-Life from Model Lake : 2.551E+010 hours (1.063E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.01 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 1.01e-005 1.54 1000 
 Water 25.1 360 1000 
 Soil 74.9 720 1000 
 Sediment 0.0736 3.24e+003 0 
 Persistence Time: 688 hr