ChemSpider 2D Image | chlorketone | CHClO

chlorketone

  • Molecular FormulaCHClO
  • Average mass64.471 Da
  • Monoisotopic mass63.971592 Da
  • ChemSpider ID68238

More details:






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

chlorketone
Chlorure de formyle [French] [ACD/IUPAC Name]
Formyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Formylchlorid [German] [ACD/IUPAC Name]
2565-30-2 [RN]
2-METHYLVALERYL CHLORIDE
5238-27-7 [RN]
Chloroformalin
HC(O)Cl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 46.4±23.0 °C at 760 mmHg
Vapour Pressure: 349.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.8±3.0 kJ/mol
Flash Point: -9.6±15.7 °C
Index of Refraction: 1.355
Molar Refractivity: 11.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.67
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.67
Polar Surface Area: 17 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 53.7±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  330  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.021e+005
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5452e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.266E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -1.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.8902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5203
   Biowin6 (MITI Non-Linear Model):   0.6603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.37E+004 Pa (328 mm Hg)
  Log Koa (Koawin est  ): 1.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-011 
       Octanol/air (Koa) model:  2.62E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-009 
       Mackay model           :  5.49E-009 
       Octanol/air (Koa) model:  2.1E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4136 E-12 cm3/molecule-sec
      Half-Life =     1.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.98E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498
      Log Koc:  0.176 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00091 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.336  hours
    Half-Life from Model Lake :       81.9  hours   (3.412 days)

 Removal In Wastewater Treatment:
    Total removal:              29.00  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.34  percent
    Total to Air:               27.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.4            40           1000       
   Water     58.2            360          1000       
   Soil      19.3            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 125 hr




                    

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