ChemSpider 2D Image | 10-[(2E,4E)-2,4-Hexadienoyl]-1,8-dihydroxy-9(10H)-anthracenone | C20H16O4

10-[(2E,4E)-2,4-Hexadienoyl]-1,8-dihydroxy-9(10H)-anthracenone

  • Molecular FormulaC20H16O4
  • Average mass320.339 Da
  • Monoisotopic mass320.104858 Da
  • ChemSpider ID4945402
  • Double-bond stereo - Double-bond stereo


More details:






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

10-[(2E,4E)-2,4-Hexadienoyl]-1,8-dihydroxy-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-[(2E,4E)-2,4-Hexadienoyl]-1,8-dihydroxy-9(10H)-anthracenone [ACD/IUPAC Name]
10-[(2E,4E)-2,4-Hexadienoyl]-1,8-dihydroxy-9(10H)-anthracénone [French] [ACD/IUPAC Name]
9(10H)-Anthracenone, 1,8-dihydroxy-10-(1-oxo-2,4-hexadienyl)-, (E,E)-
9(10H)-Anthracenone, 1,8-dihydroxy-10-[(2E,4E)-1-oxo-2,4-hexadien-1-yl]- [ACD/Index Name]
10-[(2E,4E)-HEXA-2,4-DIENOYL]-1,8-DIHYDROXY-10H-ANTHRACEN-9-ONE
118804-11-8 [RN]
Sorbyl dithranol
Sorbyldithranol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 293.8±26.6 °C
Index of Refraction: 1.661
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.58
ACD/KOC (pH 5.5): 2876.52
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 90.74
ACD/KOC (pH 7.4): 538.65
Polar Surface Area: 75 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 243.9±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-012  (Modified Grain method)
    Subcooled liquid VP: 7.31E-010 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):  0.07915
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.111E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0034
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1316
 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):  9.75E-008 Pa (7.31E-010 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.8 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.8261 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.124 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+004
      Log Koc:  4.273 

 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 = 2.554 (BCF = 358.4)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+008  hours   (4.616E+006 days)
    Half-Life from Model Lake : 1.208E+009  hours   (5.035E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0436          0.795        1000       
   Water     13.7            360          1000       
   Soil      55.7            720          1000       
   Sediment  30.6            3.24e+003    0          
     Persistence Time: 718 hr




                    

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