ChemSpider 2D Image | 2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-4H-chromen-4-one | C25H26O5

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

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID10306019

  • 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]-7-hydroxy-4H-1-benzopyran-4-one
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-3-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-7-hydroxy-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]-7-hydroxy- [ACD/Index Name]
54510-13-3 [RN]
2-(2,4-Dihydroxyphenyl)-3-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-4H-1-benzopyran-4-one, 9CI
2-(2,4-DIHYDROXYPHENYL)-3-(3,7-DIMETHYLOCTA-2,6-DIEN-1-YL)-7-HYDROXYCHROMEN-4-ONE
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4H-chromen-4-one
3-Geranyl-2',4',7-trihydroxyflavone
More...

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: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 218.3±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12083.42
ACD/KOC (pH 5.5): 28841.36
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 3705.78
ACD/KOC (pH 7.4): 8845.16
Polar Surface Area: 87 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 329.0±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-015  (Modified Grain method)
    Subcooled liquid VP: 2.39E-012 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):  0.01947
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057401 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 :   8.80E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -16.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0402
   Biowin2 (Non-Linear Model)     :   0.8529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0160
 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):  3.19E-010 Pa (2.39E-012 mm Hg)
  Log Koa (Koawin est  ): 23.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+003 
       Octanol/air (Koa) model:  3.58E+010 
   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 = 416.3596 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.496 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   154.250000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.698 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    :  2.057E+006
      Log Koc:  6.313 

 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 = 3.632 (BCF = 4287)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+015  hours   (5.589E+013 days)
    Half-Life from Model Lake : 1.463E+016  hours   (6.097E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       1.92e-006       0.138        1000       
   Water     1.96            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 3.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement