ChemSpider 2D Image | 4-Methylcamphor | C11H18O

4-Methylcamphor

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID122712

More details:

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

1,4,7,7-Tetramethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
1,4,7,7-Tetramethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
1,4,7,7-Tétraméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
4-Methylcamphor
Bicyclo[2.2.1]heptan-2-one, 1,4,7,7-tetramethyl- [ACD/Index Name]
1,4,7,7-Tetramethyl-bicyclo[2.2.1]heptan-2-one
1,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-one
10309-50-9 [RN]
2-Norbornanone, 1,4,7,7-tetramethyl-
AC1L3EBN
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 74.0±10.7 °C
Index of Refraction: 1.490
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.47
ACD/KOC (pH 5.5): 819.02
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.47
ACD/KOC (pH 7.4): 819.02
Polar Surface Area: 17 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 169.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.207  (Modified Grain method)
    Subcooled liquid VP: 0.256 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):  65.93
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.869E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -2.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1234
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1729  (months      )
   Biowin4 (Primary Survey Model) :   3.1253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.6326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.1 Pa (0.256 mm Hg)
  Log Koa (Koawin est  ): 5.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-008 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-006 
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3555 E-12 cm3/molecule-sec
      Half-Life =     1.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.212 

 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 = 1.993 (BCF = 98.51)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.442  hours
    Half-Life from Model Lake :      211.1  hours   (8.797 days)

 Removal In Wastewater Treatment:
    Total removal:              16.78  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.57  percent
    Total to Air:                4.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            47.9         1000       
   Water     11              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.945           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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