ChemSpider 2D Image | Ethyl (3S)-4,4,4-trifluoro-3-hydroxybutanoate | C6H9F3O3

Ethyl (3S)-4,4,4-trifluoro-3-hydroxybutanoate

  • Molecular FormulaC6H9F3O3
  • Average mass186.129 Da
  • Monoisotopic mass186.050385 Da
  • ChemSpider ID1414942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-4,4,4-Trifluoro-3-hydroxybutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester, (3S)- [ACD/Index Name]
Ethyl (3S)-4,4,4-trifluoro-3-hydroxybutanoate [ACD/IUPAC Name]
Ethyl-(3S)-4,4,4-trifluor-3-hydroxybutanoat [German] [ACD/IUPAC Name]
(3S)?-4,?4,?4-?trifluoro-?3-?hydroxy-Butanoic acid?, ethyl ester
(S)-Ethyl 3-Hydroxy-4,4,4-Trifluorobutyrate
99437-70-4 [RN]
Ethyl (S)-3-Hydroxy-4,4,4-Trifluorobutanoate
Ethyl (S)-3-Hydroxy-4,4,4-Trifluorobutanoate (en)
Ethyl(S)-3-Hydroxy-4,4,4-Trifluorobutanoate

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

ZINC02168465 [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: 208.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 79.8±25.9 °C
Index of Refraction: 1.379
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.74
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.74
Polar Surface Area: 47 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 145.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.376  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.005e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4714
   Biowin2 (Non-Linear Model)     :   0.4734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7640
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9473
 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):  44.7 Pa (0.335 mm Hg)
  Log Koa (Koawin est  ): 6.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-008 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-006 
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7508 E-12 cm3/molecule-sec
      Half-Life =     3.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.547E+004  hours   (2311 days)
    Half-Life from Model Lake : 6.053E+005  hours   (2.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.188           93.3         1000       
   Water     43.6            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


Advertisement