ChemSpider 2D Image | 6-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid | C22H27NO7

6-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID3293992

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[(6-carboxy-3,4-dimethyl-3-cyclohexen-1-yl)carbonyl]amino]-, 1,3-diethyl ester [ACD/Index Name]
6-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}-3,4-dimethyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-{[3,5-bis(éthoxycarbonyl)phényl]carbamoyl}-3,4-diméthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,6S)-6-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
438212-57-8 [RN]
5-[(6-Carboxy-3,4-dimethyl-cyclohex-3-enecarbonyl)-amino]-isophthalic acid diethyl ester
6-((3,5-bis(ethoxycarbonyl)phenyl)carbamoyl)-3,4-dimethylcyclohex-3-enecarboxylic acid
6-({[3,5-bis(ethoxycarbonyl)phenyl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
6-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018607 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 334.6±31.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 104.07
    ACD/KOC (pH 5.5): 444.56
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 7.18
    Polar Surface Area: 119 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 335.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.3578
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1800
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2944  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6549
   Biowin6 (MITI Non-Linear Model):   0.2494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0850
 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):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  1.37E+007 
   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 = 128.7219 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  158.9
      Log Koc:  2.201 

 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: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.062E+013  hours   (3.776E+012 days)
    Half-Life from Model Lake : 9.886E+014  hours   (4.119E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.05e-006       0.206        1000       
   Water     14.8            360          1000       
   Soil      79.8            720          1000       
   Sediment  5.42            3.24e+003    0          
     Persistence Time: 824 hr

    Click to predict properties on the Chemicalize site


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