ChemSpider 2D Image | 6-Fluoro-1-hexanol | C6H13FO

6-Fluoro-1-hexanol

  • Molecular FormulaC6H13FO
  • Average mass120.165 Da
  • Monoisotopic mass120.095039 Da
  • ChemSpider ID9385

More details:

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

1-Hexanol, 6-fluoro- [ACD/Index Name]
373-32-0 [RN]
6-Fluor-1-hexanol [German] [ACD/IUPAC Name]
6-Fluoro-1-hexanol [ACD/IUPAC Name]
6-Fluoro-1-hexanol [French] [ACD/IUPAC Name]
6-Fluorohexan-1-ol
4-01-00-01703 [Beilstein]
6-Fluorohexanol
Hexanol, 6-fluoro-
MFCD00040196
More...

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

BRN 1732414 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 158.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.0±6.0 kJ/mol
Flash Point: 77.9±12.0 °C
Index of Refraction: 1.399
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 116.52
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 116.52
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 130.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.717  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  85-86 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.011e+004
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3549.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -3.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8491
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8297
   Biowin6 (MITI Non-Linear Model):   0.2058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1248
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.3 Pa (0.64 mm Hg)
  Log Koa (Koawin est  ): 4.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-008 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-006 
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2088 E-12 cm3/molecule-sec
      Half-Life =     1.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.33
      Log Koc:  1.185 

 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 = 0.658 (BCF = 4.552)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.16  hours   (1.257 days)
    Half-Life from Model Lake :      420.9  hours   (17.54 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.97            27.9         1000       
   Water     34.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 379 hr

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