ChemSpider 2D Image | (2E,4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-2,4-hexadien-1-one | C14H16O4

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

  • Molecular FormulaC14H16O4
  • Average mass248.274 Da
  • Monoisotopic mass248.104858 Da
  • ChemSpider ID9588855
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-2,4-hexadien-1-on [German] [ACD/IUPAC Name]
(2E,4E)-1-(2,4,5-Trihydroxy-3,6-dimethylphenyl)-2,4-hexadien-1-one [ACD/IUPAC Name]
(2E,4E)-1-(2,4,5-Trihydroxy-3,6-diméthylphényl)-2,4-hexadién-1-one [French] [ACD/IUPAC Name]
2,4-Hexadien-1-one, 1-(2,4,5-trihydroxy-3,6-dimethylphenyl)-, (2E,4E)- [ACD/Index Name]
SOHIRNONE B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±25.2 °C
Index of Refraction: 1.612
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.40
ACD/KOC (pH 5.5): 948.58
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 78.72
ACD/KOC (pH 7.4): 736.48
Polar Surface Area: 78 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 202.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  71.74
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4039.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2014
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.1686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7486
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.5280 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.863 (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 = 1.262 (BCF = 18.28)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.212E+010  hours   (2.172E+009 days)
    Half-Life from Model Lake : 5.686E+011  hours   (2.369E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.09e-006       0.857        1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.948           3.24e+003    0          
     Persistence Time: 788 hr




                    

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