ChemSpider 2D Image | Homocitric acid | C7H10O7

Homocitric acid

  • Molecular FormulaC7H10O7
  • Average mass206.150 Da
  • Monoisotopic mass206.042648 Da
  • ChemSpider ID26392

More details:






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

1,2,4-Butanetricarboxylic acid, 2-hydroxy- [ACD/Index Name]
2-Hydroxy-1,2,4-butanetricarboxylic acid [ACD/IUPAC Name]
2-Hydroxy-1,2,4-butantricarbonsäure [German] [ACD/IUPAC Name]
2-hydroxybutane-1,2,4-tricarboxylic acid
3-Hydroxy-3-Carboxy-Adipic Acid
Acide 2-hydroxy-1,2,4-butanetricarboxylique [French] [ACD/IUPAC Name]
Homocitric acid [Wiki]
1,2,4-Butanetricarboxylic acid, 2-hydroxy-, (2S)- [ACD/Index Name]
210713-60-3 [RN]
3-Hydroxy-3-carboxyadipic acid
More...

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

CHEBI:17852 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 411.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±6.0 kJ/mol
Flash Point: 216.7±25.2 °C
Index of Refraction: 1.561
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -5.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 91.2±3.0 dyne/cm
Molar Volume: 125.5±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 5.18E-008 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):  1e+006
       log Kow used: -1.48 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.5714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6253  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5536  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8582
   Biowin6 (MITI Non-Linear Model):   0.8410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1401
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5890 E-12 cm3/molecule-sec
      Half-Life =     1.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (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]:
    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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.573E+013  hours   (3.156E+012 days)
    Half-Life from Model Lake : 8.262E+014  hours   (3.442E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.37e-009       26.8         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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