ChemSpider 2D Image | 1,1,1,3,3,4,4,5,5,5-Decafluoro-2-pentanone | C5F10O

1,1,1,3,3,4,4,5,5,5-Decafluoro-2-pentanone

  • Molecular FormulaC5F10O
  • Average mass266.037 Da
  • Monoisotopic mass265.978943 Da
  • ChemSpider ID9955105

More details:

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

1,1,1,3,3,4,4,5,5,5-Decafluor-2-pentanon [German] [ACD/IUPAC Name]
1,1,1,3,3,4,4,5,5,5-Decafluoro-2-pentanone [ACD/IUPAC Name]
1,1,1,3,3,4,4,5,5,5-Décafluoro-2-pentanone [French] [ACD/IUPAC Name]
2-Pentanone, 1,1,1,3,3,4,4,5,5,5-decafluoro- [ACD/Index Name]
377-54-8 [RN]
decafluoropentan-2-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 49.3±35.0 °C at 760 mmHg
Vapour Pressure: 299.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: 3.6±20.1 °C
Index of Refraction: 1.261
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.38
ACD/KOC (pH 5.5): 1729.80
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.38
ACD/KOC (pH 7.4): 1729.80
Polar Surface Area: 17 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 13.4±3.0 dyne/cm
Molar Volume: 162.9±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  241  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133.3
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  0.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7810
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5860  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   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):  3.17E+004 Pa (238 mm Hg)
  Log Koa (Koawin est  ): 1.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-011 
       Octanol/air (Koa) model:  2.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-009 
       Mackay model           :  7.56E-009 
       Octanol/air (Koa) model:  1.92E-009 

 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): 5.49E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  820.7
      Log Koc:  2.914 

 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 = 1.247 (BCF = 17.66)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0849 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.676  hours
    Half-Life from Model Lake :        155  hours   (6.46 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.06  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               95.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.1            1e+005       1000       
   Water     49.2            4.32e+003    1000       
   Soil      2.25            8.64e+003    1000       
   Sediment  0.472           3.89e+004    0          
     Persistence Time: 186 hr

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