ChemSpider 2D Image | 2-Fluoroethanol | C2H5FO

2-Fluoroethanol

  • Molecular FormulaC2H5FO
  • Average mass64.059 Da
  • Monoisotopic mass64.032440 Da
  • ChemSpider ID9354

More details:






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

2-Fluorethanol [German] [ACD/IUPAC Name]
2-Fluoroethan-1-ol
2-Fluoroethanol [ACD/IUPAC Name] [Wiki]
2-Fluoro-ethanol
2-Fluoroéthanol [French] [ACD/IUPAC Name]
Ethanol, 2-fluoro- [ACD/Index Name]
β-Fluoroethanol
[371-62-0]
206-740-2 [EINECS]
2-Fluoro ethanol
More...

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

160342_ALDRICH [DBID]
46460_FLUKA [DBID]
BRN 1730857 [DBID]
HSDB 6389 [DBID]
MFCD00002828 [DBID]
NSC 158283 [DBID]
NSC158283 [DBID]
TL 741 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 103.5±0.0 °C at 760 mmHg
Vapour Pressure: 17.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±6.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.326
Molar Refractivity: 13.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.22
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.22
Polar Surface Area: 20 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 64.5±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) =  -0.20
    Log Kow (Exper. database match) =  -0.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -86.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26.4 deg C
    BP  (exp database):  103.5 deg C
    VP  (exp database):  2.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  ASTROLOGES,G (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6608e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  ASTROLOGES,G (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.80E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (exp database)
  Log Kaw used:  -4.133  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7989
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  2.84E+003 Pa (21.3 mm Hg)
  Log Koa (Koawin est  ): 3.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-009 
       Octanol/air (Koa) model:  7.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-008 
       Mackay model           :  8.45E-008 
       Octanol/air (Koa) model:  5.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2421 E-12 cm3/molecule-sec
      Half-Life =     4.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: -0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      261.2  hours   (10.88 days)
    Half-Life from Model Lake :       2916  hours   (121.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.5             115          1000       
   Water     45.3            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0831          3.24e+003    0          
     Persistence Time: 373 hr




                    

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