ChemSpider 2D Image | 7-(Fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one | C10H15FO

7-(Fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC10H15FO
  • Average mass170.224 Da
  • Monoisotopic mass170.110687 Da
  • ChemSpider ID21374798

More details:






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

7-(Fluormethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
7-(Fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
7-(Fluorométhyl)-1,7-diméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 7-(fluoromethyl)-1,7-dimethyl- [ACD/Index Name]
77550-18-6 [RN]
7-Fluoromethyl-1,7-dimethyl-bicyclo[2.2.1]heptan-2-one
9-fluorocamphor

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 98.4±7.9 °C
Index of Refraction: 1.464
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.45
ACD/KOC (pH 5.5): 343.10
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.45
ACD/KOC (pH 7.4): 343.10
Polar Surface Area: 17 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 161.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Modified Grain method)
    Subcooled liquid VP: 0.362 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):  173.1
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3055
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5979
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  48.3 Pa (0.362 mm Hg)
  Log Koa (Koawin est  ): 5.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-008 
       Octanol/air (Koa) model:  4.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-006 
       Mackay model           :  4.97E-006 
       Octanol/air (Koa) model:  3.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8174 E-12 cm3/molecule-sec
      Half-Life =     1.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.6
      Log Koc:  2.323 

 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 = 1.599 (BCF = 39.68)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.827  hours
    Half-Life from Model Lake :      183.9  hours   (7.662 days)

 Removal In Wastewater Treatment:
    Total removal:              11.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.28  percent
    Total to Air:                6.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            26.1         1000       
   Water     15.5            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.346           8.1e+003     0          
     Persistence Time: 856 hr




                    

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