ChemSpider 2D Image | 2,2,2-Trifluoroethanol-d3 | C2D3F3O

2,2,2-Trifluoroethanol-d3

  • Molecular FormulaC2D3F3O
  • Average mass103.058 Da
  • Monoisotopic mass103.032433 Da
  • ChemSpider ID2006969

  • Non-standard isotope - Non-standard isotope

More details:

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

2,2,2-Trifluor(2H2)ethan(2H)ol [German] [ACD/IUPAC Name]
2,2,2-Trifluoro(2H2)ethan(2H)ol [ACD/IUPAC Name]
2,2,2-Trifluoro(2H2)éthan(2H)ol [French] [ACD/IUPAC Name]
2,2,2-Trifluoroethan-1,1-d2-ol-d
2,2,2-Trifluoroethanol-d3
278-649-6 [EINECS]
77253-67-9 [RN]
Ethan-1,1-d2-ol-d, 2,2,2-trifluoro- [ACD/Index Name]
MFCD00037682 [MDL number]
(1,1-2H2)-2,2,2-Trifluoroetane-1-(2H)ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

396532_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 74.0±0.0 °C at 760 mmHg
Vapour Pressure: 77.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±6.0 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.282
Molar Refractivity: 13.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.08
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 38.08
Polar Surface Area: 20 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 16.5±3.0 dyne/cm
Molar Volume: 75.4±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) =  0.27
    Log Kow (Exper. database match) =  0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  75  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43.5 deg C
    BP  (exp database):  74 deg C
    VP  (exp database):  7.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.689e+005
       log Kow used: 0.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  KIRK-OTHMER (3rd ed) 10:872 (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61373 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  KIRK-OTHMER (3rd ed) 10:872 (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
   Exper Database: 1.73E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (exp database)
  Log Kaw used:  -3.150  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9948
 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):  9.51E+003 Pa (71.3 mm Hg)
  Log Koa (Koawin est  ): 3.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-010 
       Octanol/air (Koa) model:  8.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-008 
       Mackay model           :  2.52E-008 
       Octanol/air (Koa) model:  7.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3721 E-12 cm3/molecule-sec
      Half-Life =    28.745 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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: 0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      34.87  hours   (1.453 days)
    Half-Life from Model Lake :      464.3  hours   (19.34 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.86            2.69e+003    1000       
   Water     50.5            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 538 hr

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