ChemSpider 2D Image | 3-Ethyl-3-methylglutaric Acid | C8H14O4

3-Ethyl-3-methylglutaric Acid

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID71614

More details:






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

226-294-2 [EINECS]
3-Ethyl-3-methylglutaric Acid
3-Ethyl-3-methylpentandisäure [German] [ACD/IUPAC Name]
3-Ethyl-3-methylpentanedioic acid [ACD/IUPAC Name]
5345-01-7 [RN]
Acide 3-éthyl-3-méthylpentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-ethyl-3-methyl- [ACD/Index Name]
[5345-01-7]
07.01.5345
3-ethyl-3-methyl glutaric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020494 [DBID]
555835_ALDRICH [DBID]
NSC2989 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 157.3±16.9 °C
Index of Refraction: 1.475
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 149.9±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00383  (Modified Grain method)
    MP  (exp database):  87 deg C
    BP  (exp database):  261 deg C
    Subcooled liquid VP: 0.0151 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):  1.68e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   1.94E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6261
   Biowin2 (Non-Linear Model)     :   0.5245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3313  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.8164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7942
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 10.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  0.0045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2466 E-12 cm3/molecule-sec
      Half-Life =     2.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.98
      Log Koc:  1.740 

 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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.983E+008  hours   (1.66E+007 days)
    Half-Life from Model Lake : 4.345E+009  hours   (1.811E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.55e-005       60.5         1000       
   Water     30.4            208          1000       
   Soil      69.5            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 404 hr




                    

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