ChemSpider 2D Image | Malonyl Chloride | C3H2Cl2O2

Malonyl Chloride

  • Molecular FormulaC3H2Cl2O2
  • Average mass140.953 Da
  • Monoisotopic mass139.943192 Da
  • ChemSpider ID66875

More details:

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

1663-67-8 [RN]
216-772-9 [EINECS]
Dichlorure de malonoyle [French] [ACD/IUPAC Name]
Dichlorure de propanedioyle
Malonic acid chloride
Malonic acid dichloride
malonoyl chloride
Malonoyl dichloride [ACD/IUPAC Name]
Malonoyldichlorid [German] [ACD/IUPAC Name]
Malonyl Chloride
More...

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

63360_FLUKA [DBID]
e2 [DBID]
M1601_ALDRICH [DBID]
MFCD00014813 [DBID]
NSC 66410 [DBID]
NSC66410 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 154.6±23.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 72.43
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.00
Polar Surface Area: 34 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 95.1±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -3.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6804
   Biowin2 (Non-Linear Model)     :   0.7325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.2471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  357 Pa (2.68 mm Hg)
  Log Koa (Koawin est  ): 1.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-009 
       Octanol/air (Koa) model:  1.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-007 
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0042 E-12 cm3/molecule-sec
      Half-Life =  2551.082 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.1  hours   (4.878 days)
    Half-Life from Model Lake :       1377  hours   (57.36 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.46            6.12e+004    1000       
   Water     44.5            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 371 hr

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