ChemSpider 2D Image | (3E,5E)-6-Hydroxy-2-oxo-6-phenyl-3,5-hexadienoic acid | C12H10O4

(3E,5E)-6-Hydroxy-2-oxo-6-phenyl-3,5-hexadienoic acid

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID4573836

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E)-6-Hydroxy-2-oxo-6-phenyl-3,5-hexadienoic acid [ACD/IUPAC Name]
(3E,5E)-6-Hydroxy-2-oxo-6-phenyl-3,5-hexadiensäure [German] [ACD/IUPAC Name]
3,5-Hexadienoic acid, 6-hydroxy-2-oxo-6-phenyl-, (3E,5E)- [ACD/Index Name]
Acide (3E,5E)-6-hydroxy-2-oxo-6-phényl-3,5-hexadiénoïque [French] [ACD/IUPAC Name]
2,6-Dioxo-6-phenylhexa-3-enoate
2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoate
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

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

CHEBI:17820 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 210.6±25.2 °C
Index of Refraction: 1.613
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 166.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  5542
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1233.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0032
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2635  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4649
   Biowin6 (MITI Non-Linear Model):   0.2791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6761
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  7.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9932 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.899 (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: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.576E+010  hours   (1.907E+009 days)
    Half-Life from Model Lake : 4.992E+011  hours   (2.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.39e-006       1.61         1000       
   Water     28              208          1000       
   Soil      71.9            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 415 hr

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