ChemSpider 2D Image | Novec 1230 | C6F12O

Novec 1230

  • Molecular FormulaC6F12O
  • Average mass316.044 Da
  • Monoisotopic mass315.975739 Da
  • ChemSpider ID2062563

More details:

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

1,1,1,2,2,4,5,5,5-Nonafluor-4-(trifluormethyl)-3-pentanon [German] [ACD/IUPAC Name]
1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone [ACD/IUPAC Name]
1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluorométhyl)-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)- [ACD/Index Name]
756-13-8 [RN]
FXFFXXFXFFFVXFFXFFF [WLN]
Heptafluoroisopropyl pentafluoroethyl ketone
Novec 1230 [Wiki]
Perfluoro(2-methyl-3-pentanone)
[756-13-8] [RN]
More...

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

MFCD04038343 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 60.0±35.0 °C at 760 mmHg
Vapour Pressure: 196.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.3±3.0 kJ/mol
Flash Point: 9.1±20.1 °C
Index of Refraction: 1.264
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2062.29
ACD/KOC (pH 5.5): 8203.67
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2062.29
ACD/KOC (pH 7.4): 8203.67
Polar Surface Area: 17 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 13.6±3.0 dyne/cm
Molar Volume: 190.3±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.95
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.800E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  1.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3252
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2395  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  1.25E+004 Pa (93.5 mm Hg)
  Log Koa (Koawin est  ): 1.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-010 
       Octanol/air (Koa) model:  8.3E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.69E-009 
       Mackay model           :  1.93E-008 
       Octanol/air (Koa) model:  6.64E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3792
      Log Koc:  3.579 

 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 = 1.448 (BCF = 28.07)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.446 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.816  hours
    Half-Life from Model Lake :      168.9  hours   (7.037 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:               97.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.6            1e+005       1000       
   Water     49.6            4.32e+003    1000       
   Soil      1               8.64e+003    1000       
   Sediment  0.836           3.89e+004    0          
     Persistence Time: 184 hr

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