ChemSpider 2D Image | (1S)-(-)-Camphanic acid | C10H14O4

(1S)-(-)-Camphanic acid

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID102572

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

(1S)-(-)-Camphanic acid
13429-83-9 [RN]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo- [ACD/Index Name]
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carbonsäure [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid [ACD/IUPAC Name]
Acide 4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylique [French] [ACD/IUPAC Name]
(-)-Camphanic Acid
(1R)-(+)-Camphanic acid
(1S)-3-Oxo-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
(1S)-camphanic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00044948 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.0±6.0 kJ/mol
Flash Point: 142.1±16.7 °C
Index of Refraction: 1.532
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 152.9±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000212 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):  3.303e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8817.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -6.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3483
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8909
   Biowin6 (MITI Non-Linear Model):   0.8921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2867
 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):  0.0283 Pa (0.000212 mm Hg)
  Log Koa (Koawin est  ): 7.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  2.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00382 
       Mackay model           :  0.00842 
       Octanol/air (Koa) model:  0.000204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8305 E-12 cm3/molecule-sec
      Half-Life =     3.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.394E+004  hours   (3498 days)
    Half-Life from Model Lake : 9.159E+005  hours   (3.816E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           90.7         1000       
   Water     44.1            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 982 hr

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