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ChemSpider 2D Image | 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone | C18H14O7

5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID4577540

More details:

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

2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxy- [ACD/Index Name]
5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3, 7-dimethoxy-
93655-95-9 [RN]

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

AIDS147832 [DBID]
AIDS-147832 [DBID]
NCI60_027973 [DBID]
NSC 678102 [DBID]
NSC678102 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 214.6±23.6 °C
Index of Refraction: 1.673
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 77.70
ACD/KOC (pH 5.5): 741.55
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 49.41
Polar Surface Area: 83 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 226.7±5.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  684.7
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19508 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 :   5.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.617E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0710
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0427
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 10.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  0.00714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.0234 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.043 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.559999 E-17 cm3/molecule-sec
      Half-Life =     0.120 Days (at 7E11 mol/cm3)
      Half-Life =      2.877 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.113 (BCF = 0.7712)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+007  hours   (7.586E+005 days)
    Half-Life from Model Lake : 1.986E+008  hours   (8.275E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0192          0.451        1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 899 hr

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