2-Methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.866	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.87	ACD/LogD (pH 7.4):	1.87
ACD/BCF (pH 5.5):	15.43	ACD/BCF (pH 7.4):	15.43
ACD/KOC (pH 5.5):	246.69	ACD/KOC (pH 7.4):	246.69
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	55.4 Å²
Index of Refraction:	1.49	Molar Refractivity:	41.813 cm³
Molar Volume:	144.636 cm³	Polarizability:	16.576 10^-24cm³
Surface Tension:	38.3400001525879 dyne/cm	Density:	1.17 g/cm³
Flash Point:	156.01 °C	Enthalpy of Vaporization:	57.73 kJ/mol
Boiling Point:	334.351 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  5.07e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.091e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -8.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7492
   Biowin6 (MITI Non-Linear Model):   0.8427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1869
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 8.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.0086 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8460 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.161 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): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.88
      Log Koc:  1.075 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+007  hours   (4.546E+005 days)
    Half-Life from Model Lake :  1.19E+008  hours   (4.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00162         1.62         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 580 hr

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