ChemSpider 2D Image | camphorquinone | C10H14O2

camphorquinone

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID10505800

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Camphorquinone
(±)-Camphorquinone
(1R)-(-)-2,3-Bornanedione
(1R)-(-)-Camphorquinone
(1R)-bornane-2,3-dione
(1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2,3-dion [German] [ACD/IUPAC Name]
(1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione [ACD/IUPAC Name]
(1R,4S)-1,7,7-Triméthylbicyclo[2.2.1]heptane-2,3-dione [French] [ACD/IUPAC Name]
10334-26-6 [RN]
1909463 [Beilstein]
More...

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

RAL3591W33 [DBID]
UNII:RAL3591W33 [DBID]
124893_ALDRICH [DBID]
2327696; 3649451 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 226.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 83.0±4.4 °C
Index of Refraction: 1.500
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.87
ACD/KOC (pH 5.5): 192.05
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.87
ACD/KOC (pH 7.4): 192.05
Polar Surface Area: 34 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 151.4±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) =  0.75
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000485  (Modified Grain method)
    MP  (exp database):  198-200 deg C
    Subcooled liquid VP: 0.0322 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):  3225
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  398.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3006
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5015 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.6
      Log Koc:  1.100 

 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 = 0.470 (BCF = 2.954)
       log Kow used: 1.52 (expkow database)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3596  hours   (149.8 days)
    Half-Life from Model Lake : 3.933E+004  hours   (1639 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            34.2         1000       
   Water     37.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 825 hr

Click to predict properties on the Chemicalize site


Advertisement