ChemSpider 2D Image | Glutaric acid dimer | C10H14O7

Glutaric acid dimer

  • Molecular FormulaC10H14O7
  • Average mass246.214 Da
  • Monoisotopic mass246.073959 Da
  • ChemSpider ID19952808

More details:






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

203-593-6 [EINECS]
5,5'-Oxybis(5-oxopentanoic acid) [ACD/IUPAC Name]
5,5'-Oxybis(5-oxopentansäure) [German] [ACD/IUPAC Name]
Acide 5,5'-oxybis(5-oxopentanoïque) [French] [ACD/IUPAC Name]
Glutaric acid dimer
PENTANEDIOIC ANHYDRIDE
108-55-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 186.6±18.1 °C
Index of Refraction: 1.493
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 183.5±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 3.41E-005 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):  2.398e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85151 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 :   6.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -12.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7757
   Biowin2 (Non-Linear Model)     :   0.6897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3843  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2636  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6385
   Biowin6 (MITI Non-Linear Model):   0.5656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3656
 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):  0.00455 Pa (3.41E-005 mm Hg)
  Log Koa (Koawin est  ): 11.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00066 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3016 E-12 cm3/molecule-sec
      Half-Life =     1.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0367 (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 :  6.881E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.679  minutes
  Kb Half-Life at pH 7:      16.789  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+011  hours   (6.245E+009 days)
    Half-Life from Model Lake : 1.635E+012  hours   (6.812E+010 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       2.22e-007       40.7         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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