ChemSpider 2D Image | Chloro(fluoro)acetic acid | C2H2ClFO2

Chloro(fluoro)acetic acid

  • Molecular FormulaC2H2ClFO2
  • Average mass112.488 Da
  • Monoisotopic mass111.972733 Da
  • ChemSpider ID88730

More details:






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

Acetic acid, 2-chloro-2-fluoro- [ACD/Index Name]
Acide chloro(fluoro)acétique [French] [ACD/IUPAC Name]
Chlor(fluor)essigsäure [German] [ACD/IUPAC Name]
Chloro(fluoro)acetic acid [ACD/IUPAC Name]
2-chloro-2-fluoroacetic acid
2-Chloro-2-fluoroethanoic acid
471-44-3 [RN]
502-12-5 [RN]
Acetic acid, chlorofluoro-
Acetic acid,2-chloro-2-fluoro-
More...

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

MFCD00871521 [DBID]
NSC 95117 [DBID]
NSC95117 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.0±6.0 kJ/mol
Flash Point: 58.6±21.8 °C
Index of Refraction: 1.402
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 73.4±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.76e+005
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2165e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -4.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.5502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1420  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5264
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8423
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  277 Pa (2.08 mm Hg)
  Log Koa (Koawin est  ): 5.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-007 
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5720 E-12 cm3/molecule-sec
      Half-Life =    18.700 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1618  hours   (67.42 days)
    Half-Life from Model Lake : 1.774E+004  hours   (739.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            449          1000       
   Water     41.8            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 446 hr




                    

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