ChemSpider 2D Image | Dimethyl 2-{[(2E)-3-phenyl-2-propenoyl]amino}terephthalate | C19H17NO5

Dimethyl 2-{[(2E)-3-phenyl-2-propenoyl]amino}terephthalate

  • Molecular FormulaC19H17NO5
  • Average mass339.342 Da
  • Monoisotopic mass339.110687 Da
  • ChemSpider ID763638

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-, dimethyl ester [ACD/Index Name]
2-{[(2E)-3-Phényl-2-propenoyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[(2E)-3-phenyl-2-propenoyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl 2-{[(2E)-3-phenylprop-2-enoyl]amino}terephthalate
Dimethyl-2-{[(2E)-3-phenyl-2-propenoyl]amino}terephthalat [German] [ACD/IUPAC Name]
1,4-benzenedicarboxylic acid, 2-[[(2E)-1-oxo-3-phenyl-2-propenyl]amino]-, dimethyl ester
325763-70-0 [RN]
dimethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]benzene-1,4-dicarboxylate
dimethyl 2-{[(2E)-3-phenylprop-2-enoyl]amino}benzene-1,4-dicarboxylate
dimethyl 2-{[(E)-3-phenyl-2-propenoyl]amino}terephthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0001086.P001 [DBID]
ZINC00442658 [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: 558.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.3±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 730.46
    ACD/KOC (pH 5.5): 3902.70
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 730.46
    ACD/KOC (pH 7.4): 3902.69
    Polar Surface Area: 82 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 267.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 5.76E-008 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):  6.752
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2726
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6975  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.3928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2395
 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):  7.68E-006 Pa (5.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0396 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  27.6996 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.8
      Log Koc:  2.822 

 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 = 2.029 (BCF = 106.9)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+011  hours   (7.428E+009 days)
    Half-Life from Model Lake : 1.945E+012  hours   (8.103E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       9.27e-007       7.37         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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