ChemSpider 2D Image | 2,2-Difluoroethanol | C2H4F2O

2,2-Difluoroethanol

  • Molecular FormulaC2H4F2O
  • Average mass82.049 Da
  • Monoisotopic mass82.023018 Da
  • ChemSpider ID119963

More details:

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

2,2-Difluorethanol [German] [ACD/IUPAC Name]
2,2-difluoroethan-1-ol
2,2-Difluoroethanol [ACD/IUPAC Name]
2,2-Difluoroéthanol [French] [ACD/IUPAC Name]
359-13-7 [RN]
Ethanol, 2,2-difluoro- [ACD/Index Name]
"2,2-DIFLUOROETHAN-1-OL"
[359-13-7] [RN]
1,1-Difluoro-2-hydroxyethane
2 2-difluoroethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00042248 [DBID]
ZINC04716342 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 95.5±0.0 °C at 760 mmHg
Vapour Pressure: 26.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±6.0 kJ/mol
Flash Point: 0.4±23.2 °C
Index of Refraction: 1.300
Molar Refractivity: 13.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.63
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.63
Polar Surface Area: 20 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 70.3±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -97.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -28.2 deg C
    BP  (exp database):  95.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.08e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4154e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-005  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -3.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8672
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6627
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8290
 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):  3.19E+003 Pa (23.9 mm Hg)
  Log Koa (Koawin est  ): 2.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-010 
       Octanol/air (Koa) model:  1.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-008 
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  1.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5861 E-12 cm3/molecule-sec
      Half-Life =    18.251 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2267  hours   (94.47 days)
    Half-Life from Model Lake : 2.481E+004  hours   (1034 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.38            438          1000       
   Water     41.5            360          1000       
   Soil      55              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 468 hr

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