ChemSpider 2D Image | (1E,3R)-3-Hydroxy-1-propene-1,2,3-tricarboxylic acid | C6H6O7

(1E,3R)-3-Hydroxy-1-propene-1,2,3-tricarboxylic acid

  • Molecular FormulaC6H6O7
  • Average mass190.108 Da
  • Monoisotopic mass190.011353 Da
  • ChemSpider ID393198

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E,3R)-3-Hydroxy-1-propen-1,2,3-tricarbonsäure [German] [ACD/IUPAC Name]
(1E,3R)-3-Hydroxy-1-propene-1,2,3-tricarboxylic acid [ACD/IUPAC Name]
1-Propene-1,2,3-tricarboxylic acid, 3-hydroxy-, (1E,3R)- [ACD/Index Name]
Acide (1E,3R)-3-hydroxy-1-propène-1,2,3-tricarboxylique [French] [ACD/IUPAC Name]
ATH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 665.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 370.5±28.0 °C
Index of Refraction: 1.617
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 111.3±3.0 dyne/cm
Molar Volume: 102.8±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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: -1.37 (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 :   2.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -15.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0338
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   4.0328  (days        )
   Biowin4 (Primary Survey Model) :   4.8596  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8067
   Biowin6 (MITI Non-Linear Model):   0.7980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2898
 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):  7.49E-006 Pa (5.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4377 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+014  hours   (1.367E+013 days)
    Half-Life from Model Lake :  3.58E+015  hours   (1.492E+014 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       5.41e-009       9.15         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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