ChemSpider 2D Image | BENZYLIDENECAMPHOR | C17H20O

BENZYLIDENECAMPHOR

  • Molecular FormulaC17H20O
  • Average mass240.340 Da
  • Monoisotopic mass240.151413 Da
  • ChemSpider ID25162

More details:

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

15087-24-8 [RN]
239-139-9 [EINECS]
252-856-1 [EINECS]
252-857-7 [EINECS]
252-946-0 [EINECS]
3-Benzyliden-1,7,7-trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
3-benzylidene Camphor
3-Benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
3-Benzylidène-1,7,7-triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
BENZYLIDENECAMPHOR
More...

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

CDS1_000234 [DBID]
DivK1c_001274 [DBID]
Maybridge1_002522 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 158.2±10.4 °C
Index of Refraction: 1.589
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 912.66
ACD/KOC (pH 5.5): 4577.10
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 912.66
ACD/KOC (pH 7.4): 4577.10
Polar Surface Area: 17 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 222.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  0.6893
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -4.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3505
   Biowin6 (MITI Non-Linear Model):   0.1480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9961
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 9.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.000721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.0545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8821 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7540
      Log Koc:  3.877 

 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 = 3.437 (BCF = 2738)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      467.1  hours   (19.46 days)
    Half-Life from Model Lake :       5225  hours   (217.7 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0214          1.2          1000       
   Water     6.29            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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