ChemSpider 2D Image | Vismione D | C25H30O5

Vismione D

  • Molecular FormulaC25H30O5
  • Average mass410.503 Da
  • Monoisotopic mass410.209320 Da
  • ChemSpider ID4444894

  • Double-bond stereo - Double-bond stereo

More details:

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

1(2H)-Anthracenone, 6-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3,4-dihydro-3,8,9-trihydroxy-3-methyl- [ACD/Index Name]
6-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-3,4-dihydro-3,8,9-trihydroxy-3-methyl-1(2H)-anthracenone
6-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,8,9-trihydroxy-3-methyl-3,4-dihydro-1(2H)-anthracenon [German] [ACD/IUPAC Name]
6-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3,8,9-trihydroxy-3-methyl-3,4-dihydro-1(2H)-anthracenone [ACD/IUPAC Name]
6-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3,8,9-trihydroxy-3-méthyl-3,4-dihydro-1(2H)-anthracénone [French] [ACD/IUPAC Name]
87605-72-9 [RN]
Vismione D
6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one
B676297K169 Vismione D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487795/

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

C09977 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 221.1±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 766.94
ACD/KOC (pH 5.5): 2112.01
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 43.61
Polar Surface Area: 87 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 338.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-015  (Modified Grain method)
    Subcooled liquid VP: 7.26E-013 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):  0.06266
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-016  atm-m3/mole
   Group Method:   9.52E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -13.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.4124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1509
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4660
 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):  9.68E-011 Pa (7.26E-013 mm Hg)
  Log Koa (Koawin est  ): 20.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+004 
       Octanol/air (Koa) model:  8.81E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.3510 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.779 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.95E+004
      Log Koc:  4.695 

 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 = 3.612 (BCF = 4090)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+012  hours   (1.48E+011 days)
    Half-Life from Model Lake : 3.875E+013  hours   (1.614E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.000933        0.215        1000       
   Water     1.57            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

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