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ChemSpider 2D Image | Toxicarol isoflavone | C23H22O7

Toxicarol isoflavone

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID10393042

More details:

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

4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)- [ACD/Index Name]
5-Hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-8,8-diméthyl-3-(2,4,5-triméthoxyphényl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
Toxicarol isoflavone
[3044-60-8] [RN]
3044-60-8 [RN]
5-Hydroxy-3-(2,4,5-trimethoxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
MFCD00238696
Toxicarolisoflavone

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 217.0±25.0 °C
    Index of Refraction: 1.597
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2653.65
    ACD/KOC (pH 5.5): 9396.18
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 215.47
    ACD/KOC (pH 7.4): 762.95
    Polar Surface Area: 83 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 319.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.43E-010 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):  0.368
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12508 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 :   2.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1504
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7621
   Biowin6 (MITI Non-Linear Model):   0.3904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1760
 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):  4.57E-008 Pa (3.43E-010 mm Hg)
  Log Koa (Koawin est  ): 17.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.6 
       Octanol/air (Koa) model:  3.4E+004 
   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 = 290.3958 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.519 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 Hrs
   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    :  4.874E+005
      Log Koc:  5.688 

 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 = 2.459 (BCF = 287.9)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+010  hours   (1.81E+009 days)
    Half-Life from Model Lake :  4.74E+011  hours   (1.975E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000377        0.629        1000       
   Water     5.44            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.7e+003 hr

    Click to predict properties on the Chemicalize site


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