ChemSpider 2D Image | 4-Fluoro-1-butanol | C4H9FO

4-Fluoro-1-butanol

  • Molecular FormulaC4H9FO
  • Average mass92.112 Da
  • Monoisotopic mass92.063744 Da
  • ChemSpider ID9372

More details:

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

1-Butanol, 4-fluoro- [ACD/Index Name]
372-93-0 [RN]
4-Fluor-1-butanol [German] [ACD/IUPAC Name]
4-Fluoro-1-butanol [ACD/IUPAC Name]
4-Fluoro-1-butanol [French] [ACD/IUPAC Name]
4-Fluorobutan-1-ol
4-01-00-01546 [Beilstein]
4-Fluoro-1-butanol|4-Fluorobutan-1-ol
4-Fluoro-butan-1-ol
4-Fluorobutanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

372-93-0,61599-24-4 [DBID]
BRN 1697078 [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: 101.5±10.0 °C at 760 mmHg
    Vapour Pressure: 19.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±6.0 kJ/mol
    Flash Point: 45.4±10.6 °C
    Index of Refraction: 1.374
    Molar Refractivity: 22.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.85
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.85
    Polar Surface Area: 20 Å2
    Polarizability: 8.8±0.5 10-24cm3
    Surface Tension: 24.8±3.0 dyne/cm
    Molar Volume: 97.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  85 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.554e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8443  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8143
   Biowin6 (MITI Non-Linear Model):   0.1979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0728
 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):  1.05E+003 Pa (7.9 mm Hg)
  Log Koa (Koawin est  ): 4.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-009 
       Octanol/air (Koa) model:  2.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-007 
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  2.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3827 E-12 cm3/molecule-sec
      Half-Life =     1.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.506
      Log Koc:  0.654 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.93  hours   (1.914 days)
    Half-Life from Model Lake :      581.6  hours   (24.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.22            40.2         1000       
   Water     44.6            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 340 hr

    Click to predict properties on the Chemicalize site


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