ChemSpider 2D Image | 2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one | C30H34O6

2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one

  • Molecular FormulaC30H34O6
  • Average mass490.587 Da
  • Monoisotopic mass490.235535 Da
  • ChemSpider ID8430495

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-3-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
54835-67-5 [RN]
Rubraflavone C

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 231.2±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 145082.77
ACD/KOC (pH 5.5): 170308.17
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 32952.70
ACD/KOC (pH 7.4): 38682.15
Polar Surface Area: 107 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 403.2±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) =  9.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-018  (Modified Grain method)
    Subcooled liquid VP: 3.41E-015 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):  3.133e-005
       log Kow used: 9.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.37  (KowWin est)
  Log Kaw used:  -16.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1706
   Biowin2 (Non-Linear Model)     :   0.8858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.2850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0315
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0989
 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):  4.55E-013 Pa (3.41E-015 mm Hg)
  Log Koa (Koawin est  ): 26.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+006 
       Octanol/air (Koa) model:  3.44E+013 
   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 = 504.6057 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.262 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   197.250000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.366 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    :  5.832E+007
      Log Koc:  7.766 

 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 = 0.727 (BCF = 5.339)
       log Kow used: 9.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+015  hours   (1.318E+014 days)
    Half-Life from Model Lake : 3.451E+016  hours   (1.438E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000349        0.109        1000       
   Water     1.22            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 5.66e+003 hr

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