ChemSpider 2D Image | Monomethyl glutaric acid | C6H10O4

Monomethyl glutaric acid

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID66550

More details:

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

Monomethyl glutaric acid
1501-27-5 [RN]
216-116-1 [EINECS]
4-Carboxybutanoic acid methyl ester
5-Methoxy-5-oxopentanoic acid [ACD/IUPAC Name]
5-Methoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-méthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
Methyl Hydrogen Glutarate
mono-methyl glutarate
Monomethyl Glutarate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004409 [DBID]
AIDS017707 [DBID]
AIDS-017707 [DBID]
M47353_ALDRICH [DBID]
NCGC00013981 [DBID]
NCI60_042093 [DBID]
NCIStruc1_001792 [DBID]
NCIStruc2_000094 [DBID]
NSC 93807 [DBID]
NSC93807 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 277.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.8±6.0 kJ/mol
Flash Point: 110.5±16.1 °C
Index of Refraction: 1.441
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): -2.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 125.7±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Modified Grain method)
    Subcooled liquid VP: 0.0272 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.905e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7306e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9248
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3810  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2514  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9509
   Biowin6 (MITI Non-Linear Model):   0.9607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1931
 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):  3.63 Pa (0.0272 mm Hg)
  Log Koa (Koawin est  ): 7.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-007 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-005 
       Mackay model           :  6.62E-005 
       Octanol/air (Koa) model:  0.000851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3684 E-12 cm3/molecule-sec
      Half-Life =     3.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-005 (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 :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.104E+006  hours   (1.293E+005 days)
    Half-Life from Model Lake : 3.387E+007  hours   (1.411E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0079          76.2         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 393 hr

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