ChemSpider 2D Image | IN00151 | C17H14O7

IN00151

  • Molecular FormulaC17H14O7
  • Average mass330.289 Da
  • Monoisotopic mass330.073944 Da
  • ChemSpider ID4589977

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy- [ACD/Index Name]
5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(3-hydroxy-4-méthoxyphényl)-6-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
86849-77-6 [RN]
IN00151
Iristectorigenin A
3',5,7-Trihydroxy-4',6-dimethoxyisoflavone
37744-62-0 [RN]
39012-01-6 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 621.2±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: 232.8±25.0 °C
    Index of Refraction: 1.671
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 36.55
    ACD/KOC (pH 5.5): 437.70
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 2.25
    ACD/KOC (pH 7.4): 26.98
    Polar Surface Area: 105 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 222.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  60.29
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.5 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 :   1.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -17.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3403
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6655
   Biowin6 (MITI Non-Linear Model):   0.4514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6060
 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):  3.52E-008 Pa (2.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.2 
       Octanol/air (Koa) model:  1.04E+007 
   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 = 232.4942 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  1.548E+004
      Log Koc:  4.190 

 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 = 0.381 (BCF = 2.402)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.944E+015  hours   (2.477E+014 days)
    Half-Life from Model Lake : 6.485E+016  hours   (2.702E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       7.16e-009       0.777        1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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