ChemSpider 2D Image | (2R)-2-[Chloro(fluoro)methoxy]-1,1,1,2-tetrafluoroethane | C3H2ClF5O

(2R)-2-[Chloro(fluoro)methoxy]-1,1,1,2-tetrafluoroethane

  • Molecular FormulaC3H2ClF5O
  • Average mass184.492 Da
  • Monoisotopic mass183.971436 Da
  • ChemSpider ID8416992

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2R)-2-[Chlor(fluor)methoxy]-1,1,1,2-tetrafluorethan [German] [ACD/IUPAC Name]
(2R)-2-[Chloro(fluoro)methoxy]-1,1,1,2-tetrafluoroethane [ACD/IUPAC Name]
(2R)-2-[Chloro(fluoro)méthoxy]-1,1,1,2-tétrafluoroéthane [French] [ACD/IUPAC Name]
Ethane, 2-(chlorofluoromethoxy)-1,1,1,2-tetrafluoro-, (2R)- [ACD/Index Name]
1933468-02-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 65.6±35.0 °C at 760 mmHg
Vapour Pressure: 169.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±3.0 kJ/mol
Flash Point: -6.5±25.9 °C
Index of Refraction: 1.301
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.13
ACD/KOC (pH 5.5): 359.74
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.13
ACD/KOC (pH 7.4): 359.74
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 15.8±3.0 dyne/cm
Molar Volume: 123.8±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  591  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7891
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4017.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -0.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3195
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0967  (months      )
   Biowin4 (Primary Survey Model) :   3.1968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2325
 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):  7.87E+004 Pa (590 mm Hg)
  Log Koa (Koawin est  ): 1.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-011 
       Octanol/air (Koa) model:  4.35E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-009 
       Mackay model           :  3.05E-009 
       Octanol/air (Koa) model:  3.48E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0164 E-12 cm3/molecule-sec
      Half-Life =   650.257 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.28
      Log Koc:  1.665 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      129.7  hours   (5.404 days)

 Removal In Wastewater Treatment:
    Total removal:              83.16  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.53  percent
    Total to Air:               82.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.5            1.56e+004    1000       
   Water     48.6            1.44e+003    1000       
   Soil      1.82            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 176 hr

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