ChemSpider 2D Image | (3Z)-4-Hydroxy-4-(3-hydroxyphenyl)-2-oxo-3-butenoic acid | C10H8O5

(3Z)-4-Hydroxy-4-(3-hydroxyphenyl)-2-oxo-3-butenoic acid

  • Molecular FormulaC10H8O5
  • Average mass208.167 Da
  • Monoisotopic mass208.037170 Da
  • ChemSpider ID4647099

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-4-Hydroxy-4-(3-hydroxyphenyl)-2-oxo-3-butenoic acid [ACD/IUPAC Name]
(3Z)-4-Hydroxy-4-(3-hydroxyphenyl)-2-oxo-3-butensäure [German] [ACD/IUPAC Name]
(3Z)-4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid
3-Butenoic acid, 4-hydroxy-4-(3-hydroxyphenyl)-2-oxo-, (3Z)- [ACD/Index Name]
904814-38-6 [RN]
Acide (3Z)-4-hydroxy-4-(3-hydroxyphényl)-2-oxo-3-buténoïque [French] [ACD/IUPAC Name]
(Z)-2-Hydroxy-4-(3-hydroxy-phenyl)-4-oxo-but-2-enoic acid
(Z)-4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid
1020074-62-7 [RN]
4-Hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 447.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 238.5±25.2 °C
    Index of Refraction: 1.652
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): -2.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 77.2±3.0 dyne/cm
    Molar Volume: 138.0±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  2.764e+005
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7933e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3201  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7811
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  5.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5479 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+014  hours   (2.271E+013 days)
    Half-Life from Model Lake : 5.945E+015  hours   (2.477E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.14e-010       3.12         1000       
   Water     33.9            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

    Click to predict properties on the Chemicalize site


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