ChemSpider 2D Image | hispolon | C12H12O4

hispolon

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID8257726

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,5E)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-on [German] [ACD/IUPAC Name]
(3Z,5E)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one [ACD/IUPAC Name]
(3Z,5E)-6-(3,4-Dihydroxyphényl)-4-hydroxy-3,5-hexadién-2-one [French] [ACD/IUPAC Name]
173933-40-9 [RN]
3,5-Hexadien-2-one, 6-(3,4-dihydroxyphenyl)-4-hydroxy-, (3Z,5E)- [ACD/Index Name]
hispolon
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one
3,5-HEXADIEN-2-ONE,6-(3,4-DIHYDROXYPHENYL)- 4-HYDROXY-,(3Z,5E)-
HISPOLON(P)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452722/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 256.5±25.2 °C
Index of Refraction: 1.666
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 102.60
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 90.39
Polar Surface Area: 78 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 164.8±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  1.981e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8298.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.274E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -15.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.3654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1520
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0925 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.244001 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.048 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.7
      Log Koc:  1.837 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+014  hours   (7.802E+012 days)
    Half-Life from Model Lake : 2.043E+015  hours   (8.512E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.6e-010        0.586        1000       
   Water     34.9            360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

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