ChemSpider 2D Image | (2S)-3-Amino-1,1,1-trifluoro-2-propanol | C3H6F3NO

(2S)-3-Amino-1,1,1-trifluoro-2-propanol

  • Molecular FormulaC3H6F3NO
  • Average mass129.081 Da
  • Monoisotopic mass129.040146 Da
  • ChemSpider ID2059240

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-Amino-1,1,1-trifluor-2-propanol [German] [ACD/IUPAC Name]
(2S)-3-Amino-1,1,1-trifluoro-2-propanol [ACD/IUPAC Name]
(2S)-3-Amino-1,1,1-trifluoro-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 3-amino-1,1,1-trifluoro-, (2S)- [ACD/Index Name]
(2S)-3-amino-1,1,1-trifluoropropan-2-ol
(S)-3-amino-1,1,1-trifluoropropan-2-ol
(S)-3-Amino-1,1,1-trifluoro-propan-2-ol
[160706-71-8] [RN]
160706-71-8 [RN]
6344-62-3 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 176.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±6.0 kJ/mol
    Flash Point: 60.5±27.3 °C
    Index of Refraction: 1.365
    Molar Refractivity: 21.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.45
    Polar Surface Area: 46 Å2
    Polarizability: 8.5±0.5 10-24cm3
    Surface Tension: 26.7±3.0 dyne/cm
    Molar Volume: 96.0±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):  114.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-009  atm-m3/mole
   Group Method:   5.60E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4782
   Biowin2 (Non-Linear Model)     :   0.0940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5734
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  1.16E+003 Pa (8.73 mm Hg)
  Log Koa (Koawin est  ): 6.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-009 
       Octanol/air (Koa) model:  2.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.31E-008 
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  2.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4170 E-12 cm3/molecule-sec
      Half-Life =     0.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.779
      Log Koc:  0.831 

 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:  5.6E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.188E+006  hours   (4.949E+004 days)
    Half-Life from Model Lake : 1.296E+007  hours   (5.399E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00781         22.5         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


    Advertisement