ChemSpider 2D Image | 6-(3,3-Dimethylallyl)chrysin | C20H18O4

6-(3,3-Dimethylallyl)chrysin

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID391401

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-2-phenyl- [ACD/Index Name]
5,7-Dihydroxy-6-(3-methyl-2-buten-1-yl)-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-6-(3-methyl-2-buten-1-yl)-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-6-(3-méthyl-2-butén-1-yl)-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one
5,7-Dihydroxy-6-(3-methyl-but-2-enyl)-2-phenyl-1-benzopyran-4-one
6-(3,3-Dimethylallyl)chrysin
4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-6-(3-METHYL-2-BUTENYL)-2-PHENYL-
5,7-DIHYDROXY-6-(3-METHYL-2-BUTEN-1-YL)-2-PHENYL-4H-1-BENZOPYRAN-4-ONE
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11324 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 194.2±23.6 °C
Index of Refraction: 1.645
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1853.84
ACD/KOC (pH 5.5): 7508.73
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 403.01
ACD/KOC (pH 7.4): 1632.33
Polar Surface Area: 67 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 251.9±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  0.4885
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0637 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 :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1472
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0013
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  1.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.8010 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.156 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 Min
   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    :  6.776E+004
      Log Koc:  4.831 

 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 = 2.832 (BCF = 678.8)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+008  hours   (2.503E+007 days)
    Half-Life from Model Lake : 6.553E+009  hours   (2.73E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00362         0.314        1000       
   Water     5.23            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  46.5            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

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