ChemSpider 2D Image | (1R,6R)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid | C9H12O4

(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid

  • Molecular FormulaC9H12O4
  • Average mass184.189 Da
  • Monoisotopic mass184.073563 Da
  • ChemSpider ID745597

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,6R)-6-(Methoxycarbonyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,6R)-6-(Methoxycarbonyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid
31139-03-4 [RN]
4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester, (1R,2R)- [ACD/Index Name]
Acide (1R,6R)-6-(méthoxycarbonyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,6R)-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
4-cyclohexene-1,2-dicarboxylic acid, 1-methyl ester, (1r,2r)-rel-
6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
Chemistry 20469
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 306.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±6.0 kJ/mol
    Flash Point: 121.3±21.4 °C
    Index of Refraction: 1.504
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.38
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 149.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000477  (Modified Grain method)
    Subcooled liquid VP: 0.00173 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):  5517
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-009  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -7.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7662
   Biowin6 (MITI Non-Linear Model):   0.7464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8070
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5464 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 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): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.705E+007  hours   (7.105E+005 days)
    Half-Life from Model Lake :  1.86E+008  hours   (7.751E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00149         1.03         1000       
   Water     26.1            208          1000       
   Soil      73.8            416          1000       
   Sediment  0.0614          1.87e+003    0          
     Persistence Time: 422 hr

    Click to predict properties on the Chemicalize site


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