ChemSpider 2D Image | 6-{[2,5-Bis(methoxycarbonyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C18H19NO7

6-{[2,5-Bis(methoxycarbonyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC18H19NO7
  • Average mass361.346 Da
  • Monoisotopic mass361.116150 Da
  • ChemSpider ID2207146

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]amino]-, 1,4-dimethyl ester [ACD/Index Name]
6-{[2,5-Bis(methoxycarbonyl)phenyl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[2,5-Bis(methoxycarbonyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-{[2,5-bis(méthoxycarbonyl)phényl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
2-[(6-Carboxy-cyclohex-3-enecarbonyl)-amino]-terephthalic acid dimethyl ester
6-({[2,5-bis(methoxycarbonyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
6-[[2,5-BIS(METHOXYCARBONYL)PHENYL]CARBAMOYL]CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
6-{[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
MFCD01648011

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 618.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 327.8±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 3.92
    ACD/KOC (pH 5.5): 42.13
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 266.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-009 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):  21.66
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5051.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -15.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2067
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3753  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7346
   Biowin6 (MITI Non-Linear Model):   0.4200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0451
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2098 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.81
      Log Koc:  1.251 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.649E+014  hours   (1.52E+013 days)
    Half-Life from Model Lake : 3.981E+015  hours   (1.659E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.69e-008       0.992        1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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