ChemSpider 2D Image | (2S)-1,2-Dichloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethane | C3Cl2F6O

(2S)-1,2-Dichloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethane

  • Molecular FormulaC3Cl2F6O
  • Average mass236.928 Da
  • Monoisotopic mass235.923035 Da
  • ChemSpider ID5528407

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,2-Dichlor-1,1,2-trifluor-2-(trifluormethoxy)ethan [German] [ACD/IUPAC Name]
(2S)-1,2-Dichloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethane [ACD/IUPAC Name]
(2S)-1,2-Dichloro-1,1,2-trifluoro-2-(trifluorométhoxy)éthane [French] [ACD/IUPAC Name]
Ethane, 1,2-dichloro-1,1,2-trifluoro-2-(trifluoromethoxy)-, (2S)- [ACD/Index Name]

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

ZINC04329298 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 56.7±35.0 °C at 760 mmHg
Vapour Pressure: 237.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -11.9±25.9 °C
Index of Refraction: 1.326
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.47
ACD/KOC (pH 5.5): 2316.51
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.47
ACD/KOC (pH 7.4): 2316.51
Polar Surface Area: 9 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 140.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  417  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.58
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -0.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8237
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1189
 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):  5.53E+004 Pa (415 mm Hg)
  Log Koa (Koawin est  ): 3.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-011 
       Octanol/air (Koa) model:  7.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-009 
       Mackay model           :  4.34E-009 
       Octanol/air (Koa) model:  5.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.85
      Log Koc:  1.995 

 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 = 1.642 (BCF = 43.82)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00881 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.673  hours
    Half-Life from Model Lake :      147.3  hours   (6.138 days)

 Removal In Wastewater Treatment:
    Total removal:              78.11  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:               74.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.9            1e+005       1000       
   Water     32.8            4.32e+003    1000       
   Soil      35.3            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 286 hr

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