ChemSpider 2D Image | 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID | C11H12O6

2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

  • Molecular FormulaC11H12O6
  • Average mass240.209 Da
  • Monoisotopic mass240.063385 Da
  • ChemSpider ID4449817
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,6R)-2-(3-Carboxypropanoyl)-6-hydroxy-2,4-cyclohexadien-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,6R)-2-(3-Carboxypropanoyl)-6-hydroxy-2,4-cyclohexadiene-1-carboxylic acid [ACD/IUPAC Name]
1,3-Cyclohexadiene-1-butanoic acid, 6-carboxy-5-hydroxy-γ-oxo-, (5R,6R)- [ACD/Index Name]
2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
Acide (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxy-2,4-cyclohexadiène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate
(1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate
2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate

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

164 [DBID]
NChemBio.2007.11-comp3 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.1±26.6 °C
Index of Refraction: 1.602
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 159.2±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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: -1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2947e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.830E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -17.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.8247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5350  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3795  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7810
   Biowin6 (MITI Non-Linear Model):   0.5947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8608
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  4.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9149 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.462E+015  hours   (3.943E+014 days)
    Half-Life from Model Lake : 1.032E+017  hours   (4.301E+015 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       2.68e-010       0.508        1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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