ChemSpider 2D Image | (4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-4-hexen-1-one | C14H18O4

(4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-4-hexen-1-one

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID9474670

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-4-hexen-1-on [German] [ACD/IUPAC Name]
(4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-4-hexen-1-one [ACD/IUPAC Name]
(4E)-1-(2,4,5-Trihydroxy-3,6-diméthylphényl)-4-hexén-1-one [French] [ACD/IUPAC Name]
4-Hexen-1-one, 1-(2,4,5-trihydroxy-3,6-dimethylphenyl)-, (4E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448004/
Sohirnone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±25.2 °C
Index of Refraction: 1.588
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.43
ACD/KOC (pH 5.5): 2776.80
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 387.20
ACD/KOC (pH 7.4): 2366.01
Polar Surface Area: 78 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 208.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  45.81
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1840.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-014  atm-m3/mole
   Group Method:   2.03E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2004
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9413  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4725
   Biowin6 (MITI Non-Linear Model):   0.2991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 15.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.7322 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 269.3322 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.424 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.593 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7063
      Log Koc:  3.849 

 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 = 1.428 (BCF = 26.77)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+010  hours   (8.336E+008 days)
    Half-Life from Model Lake : 2.182E+011  hours   (9.094E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       4.45e-006       0.67         1000       
   Water     15.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 792 hr

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