ChemSpider 2D Image | Bicyclo[4.1.0]heptane-7-carboxylic acid | C8H12O2

Bicyclo[4.1.0]heptane-7-carboxylic acid

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID256823

More details:

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

313343-38-3 [RN]
Acide bicyclo[4.1.0]heptane-7-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptan-7-carbonsäure [German] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptane-7-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
[313343-38-3] [RN]
21448-77-1 [RN]
41894-76-2 [RN]
4231-74-7 [RN]
7-Carboxybicyclo[4.1.0]heptane, Norcarane-7-carboxylic acid
7-Carboxybicyclo[4.1.0]heptane; Norcarane-7-carboxylic acid

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

MFCD00095180 [DBID]
BAS 12768325 [DBID]
NSC155664 [DBID]
NSC156902 [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: 247.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±6.0 kJ/mol
    Flash Point: 113.8±13.1 °C
    Index of Refraction: 1.533
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 39.38
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 117.5±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) =  2.59
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  247.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  52.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0168  (Modified Grain method)
        Subcooled liquid VP: 0.0301 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):  1279
           log Kow used: 2.59 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4653.6 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.83E-007  atm-m3/mole
       Group Method:   6.89E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.423E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.59  (KowWin est)
      Log Kaw used:  -4.623  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.213
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7535
       Biowin2 (Non-Linear Model)     :   0.8404
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0311  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5925
       Biowin6 (MITI Non-Linear Model):   0.5427
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6612
     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):  4.01 Pa (0.0301 mm Hg)
      Log Koa (Koawin est  ): 7.213
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.48E-007 
           Octanol/air (Koa) model:  4.01E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.7E-005 
           Mackay model           :  5.98E-005 
           Octanol/air (Koa) model:  0.000321 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.3606 E-12 cm3/molecule-sec
          Half-Life =     1.682 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.179 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.34E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  26.73
          Log Koc:  1.427 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.59 (estimated)
     Volatilization from Water:
        Henry LC:  6.89E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.006E+004  hours   (419.3 days)
        Half-Life from Model Lake : 1.099E+005  hours   (4578 days)
     Removal In Wastewater Treatment:
        Total removal:               3.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.27  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       1.34            40.4         1000       
       Water     22.3            208          1000       
       Soil      76.2            416          1000       
       Sediment  0.15            1.87e+003    0          
         Persistence Time: 385 hr

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