ChemSpider 2D Image | 5-Norbornene-2-carboxylic Acid | C8H10O2

5-Norbornene-2-carboxylic Acid

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID71282

More details:

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

120-74-1 [RN]
5-Norbornene-2-carboxylic Acid
Acide bicyclo[2.2.1]hept-5-ène-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]-5-heptene-2-carboxylic Acid
Bicyclo[2.2.1]hept-5-en-2-carbonsäure [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
(1R,2R,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/IUPAC Name]
(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/IUPAC Name]
204-422-8 [EINECS]
4-09-00-00224 [Beilstein]

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

AI3-51329 [DBID]
BRN 3196451 [DBID]
MFCD00085356 [DBID]
NSC 152348 [DBID]
NSC 155661 [DBID]
NSC152348 [DBID]
NSC155661 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 266.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.5±6.0 kJ/mol
Flash Point: 120.8±16.2 °C
Index of Refraction: 1.564
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 27.74
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 110.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
    Subcooled liquid VP: 0.0268 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):  3900
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3926.1 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 :   5.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.8442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2584  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5714
   Biowin6 (MITI Non-Linear Model):   0.4534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7541
 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):  3.57 Pa (0.0268 mm Hg)
  Log Koa (Koawin est  ): 6.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-007 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-005 
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.0001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2163 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 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): 4.87E-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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1343  hours   (55.95 days)
    Half-Life from Model Lake : 1.475E+004  hours   (614.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           1.03         1000       
   Water     32.1            208          1000       
   Soil      67.6            416          1000       
   Sediment  0.106           1.87e+003    0          
     Persistence Time: 263 hr


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