ChemSpider 2D Image | 1,3-DICHLOROTETRAFLUOROACETONE | C3Cl2F4O

1,3-DICHLOROTETRAFLUOROACETONE

  • Molecular FormulaC3Cl2F4O
  • Average mass198.931 Da
  • Monoisotopic mass197.926239 Da
  • ChemSpider ID29109

More details:

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

1,3-Dichlor-1,1,3,3-tetrafluoraceton [German] [ACD/IUPAC Name]
1,3-Dichloro-1,1,3,3-tetrafluoroacetone [ACD/IUPAC Name]
1,3-Dichloro-1,1,3,3-tétrafluoroacétone [French] [ACD/IUPAC Name]
1,3-DICHLOROTETRAFLUOROACETONE
127-21-9 [RN]
204-829-0 [EINECS]
2-Propanone, 1,3-dichloro-1,1,3,3-tetrafluoro- [ACD/Index Name]
MFCD00000776 [MDL number]
(CF2Cl)2CO
[127-21-9] [RN]
More...

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

BRN 0509313 [DBID]
NSC 62662 [DBID]
NSC62662 [DBID]
ZINC04254804 [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: 44.5±0.0 °C at 760 mmHg
Vapour Pressure: 361.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: 2.0±25.9 °C
Index of Refraction: 1.357
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.63
ACD/KOC (pH 5.5): 755.16
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.63
ACD/KOC (pH 7.4): 755.16
Polar Surface Area: 17 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 119.8±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  370  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  44-45 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4000
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0690
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9665  (months      )
   Biowin4 (Primary Survey Model) :   3.0304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4450
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2536
 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):  4.91E+004 Pa (368 mm Hg)
  Log Koa (Koawin est  ): 3.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-011 
       Octanol/air (Koa) model:  1.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-009 
       Mackay model           :  4.89E-009 
       Octanol/air (Koa) model:  8.28E-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): 3.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.46
      Log Koc:  1.585 

 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 = 0.242 (BCF = 1.745)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.01  hours
    Half-Life from Model Lake :      227.5  hours   (9.48 days)

 Removal In Wastewater Treatment:
    Total removal:               6.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                4.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.7            1e+005       1000       
   Water     44.9            1.44e+003    1000       
   Soil      41.3            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 469 hr

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