ChemSpider 2D Image | (2S)-3-Bromo-1,1,1-trifluoro-2-propanol | C3H4BrF3O

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

  • Molecular FormulaC3H4BrF3O
  • Average mass192.962 Da
  • Monoisotopic mass191.939758 Da
  • ChemSpider ID5361858

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-Brom-1,1,1-trifluor-2-propanol [German] [ACD/IUPAC Name]
(2S)-3-Bromo-1,1,1-trifluoro-2-propanol [ACD/IUPAC Name]
(2S)-3-Bromo-1,1,1-trifluoro-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 3-bromo-1,1,1-trifluoro-, (2S)- [ACD/Index Name]
(2S)-3-BROMO-1,1,1-TRIFLUOROPROPAN-2-OL
(S)-3-Bromo-1,1,1-trifluoropropan-2-ol
88378-50-1 [RN]

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

ZINC01666902 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 155.0±35.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.6±6.0 kJ/mol
Flash Point: 47.5±25.9 °C
Index of Refraction: 1.401
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 136.58
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.55
Polar Surface Area: 20 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 105.5±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.006e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9460.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-006  atm-m3/mole
   Group Method:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -3.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2478
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4468
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1881
 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):  551 Pa (4.13 mm Hg)
  Log Koa (Koawin est  ): 4.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-009 
       Octanol/air (Koa) model:  1.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-007 
       Mackay model           :  4.36E-007 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6834 E-12 cm3/molecule-sec
      Half-Life =    15.650 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.023
      Log Koc:  0.955 

 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 = 0.097 (BCF = 1.251)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1556  hours   (64.85 days)
    Half-Life from Model Lake :  1.71E+004  hours   (712.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.93            376          1000       
   Water     44.8            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 746 hr

Click to predict properties on the Chemicalize site


Advertisement