ChemSpider 2D Image | 2042710 | C10H16O

2042710

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID74207
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-1,3,3-Trimethyl-2-norbornanone
(-)-Fenchone
(1R)-(-)-Fenchone
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
(1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
(1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
(1R,4S)-1,3,3-Triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
(1R,4S)-fenchone
2042710
214-804-6 [EINECS]
More...

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

4Q6W8568TG [DBID]
CHEBI:36612 [DBID]
K6G5Y2Y3Q2 [DBID]
MFCD00151104 [DBID]
UNII:4Q6W8568TG [DBID]
UNII:K6G5Y2Y3Q2 [DBID]
ZINC00967570 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 193.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 52.8±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): 2.64
ACD/BCF (pH 5.5): 59.54
ACD/KOC (pH 5.5): 648.64
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.54
ACD/KOC (pH 7.4): 648.64
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) =  3.52
       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):  0.721  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5 deg C
    BP  (exp database):  193 deg C
    VP  (exp database):  8.17E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.14
       log Kow used: 3.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2150 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  2150.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (exp database)
  Log Kaw used:  -2.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.063
      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):  109 Pa (0.817 mm Hg)
  Log Koa (Koawin est  ): 6.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-008 
       Octanol/air (Koa) model:  2.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.95E-007 
       Mackay model           :  2.2E-006 
       Octanol/air (Koa) model:  2.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8867 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104
      Log Koc:  2.017 

 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 = 2.010 (BCF = 102.4)
       log Kow used: 3.52 (expkow database)

 Volatilization from Water:
    Henry LC:  7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.58  hours
    Half-Life from Model Lake :      229.8  hours   (9.574 days)

 Removal In Wastewater Treatment:
    Total removal:              16.38  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.09  percent
    Total to Air:                3.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.999           21.6         1000       
   Water     14.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 997 hr




                    

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