ChemSpider 2D Image | Phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]-1-pyrrolidinecarboxylate | C19H20N2O5

Phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]-1-pyrrolidinecarboxylate

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID486673

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-[[(2-methoxyphenyl)amino]carbonyl]-, phenyl ester [ACD/Index Name]
4-Hydroxy-2-[(2-méthoxyphényl)carbamoyl]-1-pyrrolidinecarboxylate de phényle [French] [ACD/IUPAC Name]
Phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Phenyl-4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
339335-21-6 [RN]
4-Hydroxy-2-(2-methoxy-phenylcarbamoyl)-pyrrolidine-1-carboxylic acid phenyl ester
phenyl 3-hydroxy-5-[N-(2-methoxyphenyl)carbamoyl]pyrrolidinecarboxylate
phenyl 4-hydroxy-2-((2-methoxyphenyl)carbamoyl)pyrrolidine-1-carboxylate
Phenyl 4-hydroxy-2-[(2-methoxyanilino)carbonyl]-1-pyrrolidinecarboxylate
phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1665/0070986 [DBID]
BAS 00602699 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 576.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.2±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.96
ACD/KOC (pH 5.5): 348.13
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.96
ACD/KOC (pH 7.4): 348.15
Polar Surface Area: 88 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 262.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  1659
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1639.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -13.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2863
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3024
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  79.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4763 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.47
      Log Koc:  1.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.930E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.138E+012  years  
  Kb Half-Life at pH 7: 1.138E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+012  hours   (1.467E+011 days)
    Half-Life from Model Lake :  3.84E+013  hours   (1.6E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000536        6.34         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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