ChemSpider 2D Image | Dimethyl 2-({[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)terephthalate | C22H22N2O7

Dimethyl 2-({[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)terephthalate

  • Molecular FormulaC22H22N2O7
  • Average mass426.419 Da
  • Monoisotopic mass426.142700 Da
  • ChemSpider ID4993628

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

1,4-Benzenedicarboxylic acid, 2-[[[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]amino]-, dimethyl ester [ACD/Index Name]
2-({[1-(4-Méthoxyphényl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-({[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)terephthalate [ACD/IUPAC Name]
Dimethyl 2-({[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)terephthalate
Dimethyl-2-({[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)terephthalat [German] [ACD/IUPAC Name]
2-{[1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carbonyl]-amino}-terephthalic acid dimethyl ester
dimethyl 2-({[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)benzene-1,4-dicarboxylate
dimethyl 2-({[1-(4-methoxyphenyl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}amino)terephthalate
dimethyl 2-(1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamido)terephthalate
methyl 4-(methoxycarbonyl)-3-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbonylamino}benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12770941 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 726.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.1±3.0 kJ/mol
    Flash Point: 393.1±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.88
    ACD/KOC (pH 5.5): 898.62
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.88
    ACD/KOC (pH 7.4): 898.62
    Polar Surface Area: 111 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 318.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  37.91
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4451
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3707  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6901
   Biowin6 (MITI Non-Linear Model):   0.3647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8853
 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):  6.79E-009 Pa (5.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  442 
       Octanol/air (Koa) model:  2.73E+004 
   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 =  29.1699 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.400 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    :  557.2
      Log Koc:  2.746 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.871 (BCF = 7.435)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.017E+013  hours   (2.09E+012 days)
    Half-Life from Model Lake : 5.473E+014  hours   (2.28E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       7.18e-006       8.8          1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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