ChemSpider 2D Image | Dimethyl chloromalonate | C5H7ClO4

Dimethyl chloromalonate

  • Molecular FormulaC5H7ClO4
  • Average mass166.560 Da
  • Monoisotopic mass166.003281 Da
  • ChemSpider ID107192

More details:

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

1,3-dimethyl 2-chloropropanedioate
249-275-0 [EINECS]
28868-76-0 [RN]
2-Chloro-malonic acid dimethyl ester
Chloromalonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl chloromalonate [ACD/IUPAC Name]
Dimethyl-chlormalonat [German] [ACD/IUPAC Name]
MFCD00042837 [MDL number]
Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
Propanedioic acid, 2-chloro-, dimethyl ester [ACD/Index Name]
More...

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

1768415 [DBID]
QH3S4XL5PI [DBID]
374539_ALDRICH [DBID]
UNII:QH3S4XL5PI [DBID]
UNII-QH3S4XL5PI [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1018 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 28868760; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 215.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 106.7±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.65
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 41.67
Polar Surface Area: 53 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 129.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.303e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4589e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -5.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9052
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8553
   Biowin6 (MITI Non-Linear Model):   0.8710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8401
 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):  371 Pa (2.78 mm Hg)
  Log Koa (Koawin est  ): 5.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-009 
       Octanol/air (Koa) model:  5.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-007 
       Mackay model           :  6.47E-007 
       Octanol/air (Koa) model:  4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3428 E-12 cm3/molecule-sec
      Half-Life =    31.198 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.946E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.358  hours  
  Kb Half-Life at pH 7:       8.066  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5142  hours   (214.2 days)
    Half-Life from Model Lake :  5.62E+004  hours   (2342 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            749          1000       
   Water     40.3            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 499 hr

Click to predict properties on the Chemicalize site


Advertisement