ChemSpider 2D Image | Methyl glutaryl chloride | C6H9ClO3

Methyl glutaryl chloride

  • Molecular FormulaC6H9ClO3
  • Average mass164.587 Da
  • Monoisotopic mass164.024017 Da
  • ChemSpider ID66549

More details:

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

1501-26-4 [RN]
216-115-6 [EINECS]
5-Chloro-5-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
5-Chloro-5-oxopentanoic acid methyl ester
Glutaric acid monomethyl ester chloride
Methyl 4-(chloroformyl)butyrate
Methyl 5-chloro-5-oxopentanoate [ACD/IUPAC Name]
methyl 5-chloro-5-oxovalerate
Methyl glutaryl chloride
Methyl-5-chlor-5-oxopentanoat [German] [ACD/IUPAC Name]
More...

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

1762383 [DBID]
MFCD00000756 [DBID]
M35355_ALDRICH [DBID]
NSC93892 [DBID]
ZINC01609557 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar B25141
      34 Alfa Aesar B25141
      8 Alfa Aesar B25141
      Danger Alfa Aesar B25141
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B25141
      H314 Alfa Aesar B25141
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B25141

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

Density: 1.2±0.1 g/cm3
Boiling Point: 224.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 94.29
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 94.29
Polar Surface Area: 43 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 139.6±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.362  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.901e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -3.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8434
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7149
   Biowin6 (MITI Non-Linear Model):   0.8217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  44.1 Pa (0.331 mm Hg)
  Log Koa (Koawin est  ): 3.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-008 
       Octanol/air (Koa) model:  2.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.44E-006 
       Octanol/air (Koa) model:  1.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1311 E-12 cm3/molecule-sec
      Half-Life =     2.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-006 (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]:
    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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      270.5  hours   (11.27 days)
    Half-Life from Model Lake :       3059  hours   (127.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.13            50           1000       
   Water     46.1            360          1000       
   Soil      49.7            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 356 hr

Click to predict properties on the Chemicalize site


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