ChemSpider 2D Image | (R)-1,1,1-TRIFLUORO-2-PROPANOL | C3H5F3O

(R)-1,1,1-TRIFLUORO-2-PROPANOL

  • Molecular FormulaC3H5F3O
  • Average mass114.066 Da
  • Monoisotopic mass114.029251 Da
  • ChemSpider ID5361859
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-1,1,1-Trifluor-2-propanol [German] [ACD/IUPAC Name]
(2R)-1,1,1-Trifluoro-2-propanol [ACD/IUPAC Name]
(2R)-1,1,1-Trifluoro-2-propanol [French] [ACD/IUPAC Name]
(R)-1,1,1-TRIFLUORO-2-PROPANOL
(R)-1,1,1-Trifluoropropan-2-ol
17628-73-8 [RN]
2-Propanol, 1,1,1-trifluoro-, (2R)- [ACD/Index Name]
MFCD06797330 [MDL number]
(2R)-1,1,1-Trifluoropropan-2-ol
(R)-(-)-1,1,1-trifluoro-2-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01666908 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 67.0±35.0 °C at 760 mmHg
Vapour Pressure: 108.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±6.0 kJ/mol
Flash Point: 38.8±17.0 °C
Index of Refraction: 1.312
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 61.97
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 61.97
Polar Surface Area: 20 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 17.6±3.0 dyne/cm
Molar Volume: 92.3±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) =  0.69
    Log Kow (Exper. database match) =  0.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  69.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  75.5 deg C
    VP  (exp database):  6.09E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.441e+004
       log Kow used: 0.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.33e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34056 mg/L
    Wat Sol (Exper. database match) =  233000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
   Exper Database: 2.18E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (exp database)
  Log Kaw used:  -3.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3316
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5358
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7234
 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):  8.12E+003 Pa (60.9 mm Hg)
  Log Koa (Koawin est  ): 3.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-010 
       Octanol/air (Koa) model:  1.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-008 
       Mackay model           :  2.96E-008 
       Octanol/air (Koa) model:  1.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7894 E-12 cm3/molecule-sec
      Half-Life =    13.550 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.67
      Log Koc:  0.669 

 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: 0.71 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      29.77  hours   (1.241 days)
    Half-Life from Model Lake :      414.4  hours   (17.27 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.13            325          1000       
   Water     49.5            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 524 hr




                    

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