ChemSpider 2D Image | 3,4-Anhydro-3-carboxylato-2-deoxypentaric acid | C6H5O7

3,4-Anhydro-3-carboxylato-2-deoxypentaric acid

  • Molecular FormulaC6H5O7
  • Average mass189.100 Da
  • Monoisotopic mass189.004074 Da
  • ChemSpider ID3713834
  • Charge - Charge


More details:






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

3,4-Anhydro-3-carboxylato-2-deoxypentaric acid [ACD/IUPAC Name]
3,4-Anhydro-3-carboxylato-2-desoxypentarsäure [German] [ACD/IUPAC Name]
Acide 3,4-anhydro-3-carboxylato-2-désoxypentarique [French] [ACD/IUPAC Name]
Pentaric acid, 3,4-anhydro-3-C-carboxy-2-deoxy-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 261.2±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -6.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  681.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -15.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3438
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6521  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5670  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8210
   Biowin6 (MITI Non-Linear Model):   0.7375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8704
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  7.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6330 E-12 cm3/molecule-sec
      Half-Life =     2.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (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 Ka (acid-catalyzed) at 25 deg C :  1.417E-012  L/mol-sec
  Ka Half-Life at pH 7: 1.550E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.454E+014  hours   (1.022E+013 days)
    Half-Life from Model Lake : 2.677E+015  hours   (1.115E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.05e-010       55.4         1000       
   Water     19.5            208          1000       
   Soil      80.4            416          1000       
   Sediment  0.141           1.87e+003    0          
     Persistence Time: 458 hr




                    

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