ChemSpider 2D Image | Bicyclo[2.2.1]heptane-2-carboxylic acid | C8H12O2

Bicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID71444

More details:

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

212-532-2 [EINECS]
2-Norbornanecarboxylic acid
824-62-4 [RN]
934-28-1 [RN]
Acide bicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
L55 ATJ CVQ [WLN]
(2S)-Norbornane-2-carboxylicacid
2042631 [Beilstein]
More...

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

NCIOpen2_001057 [DBID]
NSC152331 [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): 1.24
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 51.11
ACD/LogD (pH 7.4): -0.55
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) =  2.25

 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):  2507
       log Kow used: 2.25 (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]:  1.236E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -4.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.873
      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  ): 6.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-007 
       Octanol/air (Koa) model:  1.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.7E-005 
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1780 E-12 cm3/molecule-sec
      Half-Life =     1.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.695 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    :  25.65
      Log Koc:  1.409 

 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: 2.25 (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:               2.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.3             31.4         1000       
   Water     24.1            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.102           1.87e+003    0          
     Persistence Time: 370 hr

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