ChemSpider 2D Image | Chloro(difluoro)acetaldehyde | C2HClF2O

Chloro(difluoro)acetaldehyde

  • Molecular FormulaC2HClF2O
  • Average mass114.479 Da
  • Monoisotopic mass113.968399 Da
  • ChemSpider ID84460

More details:

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

212-376-5 [EINECS]
2-chloro-2,2-difluoroacetaldehyde
811-96-1 [RN]
Acetaldehyde, 2-chloro-2,2-difluoro- [ACD/Index Name]
acetaldehyde, chlorodifluoro-
Chlor(difluor)acetaldehyd [German] [ACD/IUPAC Name]
Chloro(difluoro)acetaldehyde [ACD/IUPAC Name]
Chloro(difluoro)acétaldéhyde [French] [ACD/IUPAC Name]
63034-47-9 [RN]
85684-24-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05112661 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 17.5±35.0 °C at 760 mmHg
Vapour Pressure: 1005.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.5±3.0 kJ/mol
Flash Point: -35.6±25.9 °C
Index of Refraction: 1.332
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 101.91
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 101.91
Polar Surface Area: 17 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 81.2±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  247  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.471e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -2.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6824
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8864
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6098
 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):  3.27E+004 Pa (245 mm Hg)
  Log Koa (Koawin est  ): 2.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-011 
       Octanol/air (Koa) model:  2.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-009 
       Mackay model           :  7.35E-009 
       Octanol/air (Koa) model:  1.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5232 E-12 cm3/molecule-sec
      Half-Life =    20.443 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.097
      Log Koc:  0.785 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.714  hours
    Half-Life from Model Lake :      173.9  hours   (7.244 days)

 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.6            313          1000       
   Water     49.3            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  0.098           8.1e+003     0          
     Persistence Time: 374 hr

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