ChemSpider 2D Image | 5,7-Dihydroxy-2-[3-(3-hydroxy-3-methyl-1-buten-1-yl)-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one | C26H30O6

5,7-Dihydroxy-2-[3-(3-hydroxy-3-methyl-1-buten-1-yl)-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID356692

More details:

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

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-[3-(3-hydroxy-3-methyl-1-buten-1-yl)-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]- [ACD/Index Name]
5,7-Dihydroxy-2-[3-(3-hydroxy-3-methyl-1-buten-1-yl)-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-[3-(3-hydroxy-3-methyl-1-buten-1-yl)-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-[3-(3-hydroxy-3-méthyl-1-butén-1-yl)-4-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

NCI60_040329 [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: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 222.7±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7618.27
ACD/KOC (pH 5.5): 20793.92
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3043.08
ACD/KOC (pH 7.4): 8306.03
Polar Surface Area: 96 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 356.1±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-016  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.1
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -15.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9172  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1196
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5814
 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):  3.51E-011 Pa (2.63E-013 mm Hg)
  Log Koa (Koawin est  ): 22.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+004 
       Octanol/air (Koa) model:  3.48E+009 
   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 = 393.8034 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 401.4034 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.556 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.185 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.427E+004
      Log Koc:  4.535 

 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 = 3.271 (BCF = 1865)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.994E+014  hours   (1.664E+013 days)
    Half-Life from Model Lake : 4.357E+015  hours   (1.815E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       4.36e-005       0.319        1000       
   Water     1.91            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

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