ChemSpider 2D Image | NORCAMPHOR | C7H10O

NORCAMPHOR

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID9919

More details:

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

497-38-1 [RN]
Bicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
Norbornan-2-one
NORCAMPHOR [Wiki]
(±)-2-Norbornanone
(±)-NORCAMPHOR
(1S,4R)-Bicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
[497-38-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74520_FLUKA [DBID]
AI3-15481 [DBID]
AI3-51353 [DBID]
BRN 2094885 [DBID]
CCRIS 4693 [DBID]
HSDB 5669 [DBID]
N32601_ALDRICH [DBID]
NCIOpen2_001420 [DBID]
NSC 66537 [DBID]
NSC66537 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      913 (estimated with error: 57) NIST Spectra mainlib_113177, replib_152407, replib_138828, replib_235495

    • Retention Index (Normal Alkane):

      983 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(5min) =>5C/min =>100C(4min) =>50C/min =>250C(20min); CAS no: 497381; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Plettner, E.; Mohle, A.; Mwangi, M.T.; Griscti, J.; Patrick, B.O.; Nair, R.; Batchelor, R.J.; Einstein, F., 2-Chlorobicyclo[2.2.1]hept-5-ene-2-carboxamide and 2-chlorobicyclo[2.2.1]heptane-2-carboxamide as precursors of bicyclo[2.2.1]hept-5-en-2-one and bicyclo[2.2.1]heptan-2-one: resolution, absolute configuration and hydrogen-bonding properties, Tetrahedron: Asymmetry, 16, 2005, 2754-2763.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 170.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.29
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.29
Polar Surface Area: 17 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 101.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3692
       log Kow used: 1.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1930 mg/L (20 deg C)
        Exper. Ref:  SEIDALL, A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9279.3 mg/L
    Wat Sol (Exper. database match) =  1930.00
       Exper. Ref:  SEIDALL, A (1941)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-005  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -2.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6060
   Biowin6 (MITI Non-Linear Model):   0.7040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0430
 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):  255 Pa (1.91 mm Hg)
  Log Koa (Koawin est  ): 4.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  1.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-007 
       Mackay model           :  9.42E-007 
       Octanol/air (Koa) model:  8.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7486 E-12 cm3/molecule-sec
      Half-Life =     0.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.81
      Log Koc:  1.428 

 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 = 0.624 (BCF = 4.21)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      159.4  hours   (6.644 days)
    Half-Life from Model Lake :       1827  hours   (76.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            21.8         1000       
   Water     35              360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0956          3.24e+003    0          
     Persistence Time: 400 hr

Click to predict properties on the Chemicalize site


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