ChemSpider 2D Image | 6-(Methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid | C10H14O4

6-(Methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID8618128

More details:

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

10481-25-1 [RN]
6-(Methoxycarbonyl)spiro[3.3]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
6-(Methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 6-(méthoxycarbonyl)spiro[3.3]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Spiro[3.3]heptane-2,6-dicarboxylic acid, monomethyl ester [ACD/Index Name]
[10481-25-1] [RN]
2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid
6-methoxycarbonylspiro[3.3]heptane-2-carboxylic acid
Chemistry 11611

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 331.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±6.0 kJ/mol
    Flash Point: 130.8±21.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 47.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.22
    ACD/LogD (pH 7.4): -1.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 48.1±5.0 dyne/cm
    Molar Volume: 156.2±5.0 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) =  2.09
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  306.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  95.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
        Subcooled liquid VP: 0.00135 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):  1817
           log Kow used: 2.09 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10565 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-009  atm-m3/mole
       Group Method:   3.46E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.034E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.09  (KowWin est)
      Log Kaw used:  -7.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.335
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7161
       Biowin2 (Non-Linear Model)     :   0.9606
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0538  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0228  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8192
       Biowin6 (MITI Non-Linear Model):   0.8160
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3798
     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):  0.18 Pa (0.00135 mm Hg)
      Log Koa (Koawin est  ): 9.335
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.67E-005 
           Octanol/air (Koa) model:  0.000531 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000602 
           Mackay model           :  0.00133 
           Octanol/air (Koa) model:  0.0407 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.1913 E-12 cm3/molecule-sec
          Half-Life =     3.352 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    40.219 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.28
          Log Koc:  1.052 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.201E-001  L/mol-sec
      Kb Half-Life at pH 8:      66.816  days   
      Kb Half-Life at pH 7:       1.829  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.09 (estimated)
     Volatilization from Water:
        Henry LC:  3.46E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.382E+007  hours   (9.927E+005 days)
        Half-Life from Model Lake : 2.599E+008  hours   (1.083E+007 days)
     Removal In Wastewater Treatment:
        Total removal:               2.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.24  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       0.000657        80.4         1000       
       Water     21.8            360          1000       
       Soil      78.1            720          1000       
       Sediment  0.0854          3.24e+003    0          
         Persistence Time: 719 hr

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