ChemSpider 2D Image | 1,1-Dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane | C3HCl2F5O

1,1-Dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane

  • Molecular FormulaC3HCl2F5O
  • Average mass218.938 Da
  • Monoisotopic mass217.932465 Da
  • ChemSpider ID2018515

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

1,1-Dichlor-1-(difluormethoxy)-2,2,2-trifluorethan [German] [ACD/IUPAC Name]
1,1-Dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane [ACD/IUPAC Name]
1,1-Dichloro-1-(difluorométhoxy)-2,2,2-trifluoroéthane [French] [ACD/IUPAC Name]
1,1-Dichloro-2,2,2-trifluoroethyl (difluoromethyl) ether
1,1-Dichloro-2,2,2-trifluoroethyl difluoromethyl ether
32778-07-7 [RN]
Ethane, 1,1-dichloro-1-(difluoromethoxy)-2,2,2-trifluoro- [ACD/Index Name]
[32778-07-7] [RN]
1-(difluoromethoxy)-1,1-dichloro-2,2,2-trifluoroethane
1,1-dichloro-1-(difluoromethoxy)-2,2,2-trifluoro-ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01320775 [DBID]
ZINC04329296 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 83.6±35.0 °C at 760 mmHg
    Vapour Pressure: 83.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 31.1±3.0 kJ/mol
    Flash Point: 4.4±25.9 °C
    Index of Refraction: 1.338
    Molar Refractivity: 28.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.68
    ACD/KOC (pH 5.5): 1492.27
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.68
    ACD/KOC (pH 7.4): 1492.27
    Polar Surface Area: 9 Å2
    Polarizability: 11.1±0.5 10-24cm3
    Surface Tension: 19.4±3.0 dyne/cm
    Molar Volume: 134.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  308  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  291.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -0.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6312
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  4.08E+004 Pa (306 mm Hg)
  Log Koa (Koawin est  ): 3.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-011 
       Octanol/air (Koa) model:  3.65E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-009 
       Mackay model           :  5.88E-009 
       Octanol/air (Koa) model:  2.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0129 E-12 cm3/molecule-sec
      Half-Life =   831.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.26
      Log Koc:  1.840 

 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 = 1.174 (BCF = 14.92)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00443 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :      142.7  hours   (5.945 days)

 Removal In Wastewater Treatment:
    Total removal:              64.21  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               62.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.9            2e+004       1000       
   Water     40.3            4.32e+003    1000       
   Soil      22.5            8.64e+003    1000       
   Sediment  0.319           3.89e+004    0          
     Persistence Time: 239 hr

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