ChemSpider 2D Image | 3-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid | C21H23NO7

3-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

  • Molecular FormulaC21H23NO7
  • Average mass401.410 Da
  • Monoisotopic mass401.147461 Da
  • ChemSpider ID3464289

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[(3-carboxybicyclo[2.2.1]hept-5-en-2-yl)carbonyl]amino]-, 1,3-diethyl ester [ACD/Index Name]
3-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-en-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{[3,5-bis(éthoxycarbonyl)phényl]carbamoyl}bicyclo[2.2.1]hept-5-ène-2-carboxylique [French] [ACD/IUPAC Name]
2-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
3-({[3,5-bis(ethoxycarbonyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
3-{[3,5-bis(ethoxycarbonyl)anilino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
3-{N-[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
492426-08-1 [RN]
AC1N69L4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018114 [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: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 77.84
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 119 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 298.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-012  (Modified Grain method)
    Subcooled liquid VP: 6.74E-010 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):  4.814
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1876
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3175  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7194
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2960
 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):  8.99E-008 Pa (6.74E-010 mm Hg)
  Log Koa (Koawin est  ): 19.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  3.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3461 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.280E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.020  days   
  Kb Half-Life at pH 7:     110.197  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+014  hours   (1.557E+013 days)
    Half-Life from Model Lake : 4.075E+015  hours   (1.698E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.17e-007       0.991        1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.46            3.24e+003    0          
     Persistence Time: 781 hr

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