ChemSpider 2D Image | D-camphor | C10H16O


  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID139902
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-camphor [Wiki]
(1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
(1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
(1R,4R)-1,7,7-Triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]

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

21300_FLUKA [DBID]
AI3-01698 [DBID]
CHEBI:15396 [DBID]
KBio3_001143 [DBID]
MFCD00064149 [DBID]
NCGC00090681-01 [DBID]
NSC26351 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.94
ACD/KOC (pH 5.5): 538.80
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.94
ACD/KOC (pH 7.4): 538.80
Polar Surface Area: 17 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 154.9±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) =  3.04
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Daylight (1999)
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.1
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7836
 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):  299 Pa (2.24 mm Hg)
  Log Koa (Koawin est  ): 5.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  4.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8767 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      214.5  hours   (8.937 days)

 Removal In Wastewater Treatment:
    Total removal:               7.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            26           1000       
   Water     18.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 843 hr


Click to predict properties on the Chemicalize site

Feedback Form