ChemSpider 2D Image | EL4130000 | C4H3F7O

EL4130000

  • Molecular FormulaC4H3F7O
  • Average mass200.055 Da
  • Monoisotopic mass200.007217 Da
  • ChemSpider ID9393

More details:

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

(Perfluoropropyl)Methanol
1-Butanol, 2,2,3,3,4,4,4-heptafluoro- [ACD/Index Name]
2,2,3,3,4,4,4-Heptafluor-1-butanol [German] [ACD/IUPAC Name]
2,2,3,3,4,4,4-Heptafluoro-1-butanol [ACD/IUPAC Name]
2,2,3,3,4,4,4-Heptafluoro-1-butanol [French] [ACD/IUPAC Name]
2,2,3,3,4,4,4-Heptafluorobutan-1-ol
2,2,3,3,4,4,4-Heptafluorobutanol
2,2,3,3,4,4,4-Heptafluoro-butanol
206-782-1 [EINECS]
375-01-9 [RN]
More...

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

MFCD00004674 [DBID]
51693_FLUKA [DBID]
AI3-29339 [DBID]
BRN 1761907 [DBID]
H1604_ALDRICH [DBID]
MFCD00039731 [DBID]
NSC 60528 [DBID]
NSC60528 [DBID]
ZINC01690278 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 95.0±0.0 °C at 760 mmHg
Vapour Pressure: 27.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±6.0 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.284
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.17
ACD/KOC (pH 5.5): 277.33
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 277.33
Polar Surface Area: 20 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 15.8±3.0 dyne/cm
Molar Volume: 130.3±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) =  2.21
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95 deg C
    VP  (exp database):  3.31E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3119
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-004  atm-m3/mole
   Group Method:   1.17E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -1.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0772
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9798  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3264
 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):  4.41E+003 Pa (33.1 mm Hg)
  Log Koa (Koawin est  ): 3.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-010 
       Octanol/air (Koa) model:  6.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-008 
       Mackay model           :  5.44E-008 
       Octanol/air (Koa) model:  5.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1988 E-12 cm3/molecule-sec
      Half-Life =    53.791 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.38
      Log Koc:  1.795 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.151  hours
    Half-Life from Model Lake :      142.1  hours   (5.919 days)

 Removal In Wastewater Treatment:
    Total removal:              33.99  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.56  percent
    Total to Air:               32.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.8            2.29e+003    1000       
   Water     39.4            1.44e+003    1000       
   Soil      28.7            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 255 hr

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