ChemSpider 2D Image | Glutaric acid | C5H8O4

Glutaric acid

  • Molecular FormulaC5H8O4
  • Average mass132.115 Da
  • Monoisotopic mass132.042252 Da
  • ChemSpider ID723

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Featured data source



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

Glutaric acid [ACD/IUPAC Name]
1,3-Propanedicarboxylate
1,5-Pentanedioate
1,5-Pentanedioic acid
110-94-1 [RN]
203-817-2 [EINECS]
Acide glutarique [French] [ACD/IUPAC Name]
Glutarsäure [German] [ACD/IUPAC Name]
hydrogen glutarate
n-Pyrotartaric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:17859 [DBID]
49660_FLUKA [DBID]
AI3-24247 [DBID]
bmse000406 [DBID]
BRN 1209725 [DBID]
C00489 [DBID]
G3407_ALDRICH [DBID]
HSDB 5542 [DBID]
LMFA01170046 [DBID]
NSC 9238 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 302.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 151.2±16.9 °C
Index of Refraction: 1.477
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 100.3±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) =  -0.26
    Log Kow (Exper. database match) =  -0.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    MP  (exp database):  97.8 deg C
    BP  (exp database):  303 deg C
    VP  (exp database):  2.88E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.51E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.961e+005
       log Kow used: -0.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6e+006 mg/L (28 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3164e+005 mg/L
    Wat Sol (Exper. database match) =  1600000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-012  atm-m3/mole
   Group Method:   5.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (exp database)
  Log Kaw used:  -9.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8300
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6364  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4283  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8297
   Biowin6 (MITI Non-Linear Model):   0.9063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2876
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1763 E-12 cm3/molecule-sec
      Half-Life =     2.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.65
      Log Koc:  1.066 

 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: -0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.174E+009  hours   (4.894E+007 days)
    Half-Life from Model Lake : 1.281E+010  hours   (5.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.02e-005       61.5         1000       
   Water     34.2            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr




                    

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