ChemSpider 2D Image | osajin | C25H24O5

osajin

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID85874

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

482-53-1 [RN]
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-3-(4-hydroxyphényl)-8,8-diméthyl-6-(3-méthyl-2-butén-1-yl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one
83R5N9X74B
MFCD00076045
osajin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00015472 [DBID]
C10511 [DBID]
DivK1c_006293 [DBID]
KBio1_001237 [DBID]
KBio2_000714 [DBID]
KBio2_003282 [DBID]
KBio2_005850 [DBID]
KBio3_001369 [DBID]
KBioGR_001934 [DBID]
KBioSS_000714 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      isoflavone Microsource [00201595]
    • Drug Status:

      undetermined activity Microsource [00201595]
    • Compound Source:

      Isol. from fruit of Maclura pomifera (osage orange) root, Derris scandens, Erythrina variegata and Euchresta spp. Zerenex Molecular [ZBioX-0218]
      Maclura pomifera Microsource [00201595]
    • Bio Activity:

      Cytostatic Zerenex Molecular [ZBioX-0218]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 218.7±25.0 °C
Index of Refraction: 1.628
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35266.69
ACD/KOC (pH 5.5): 62080.59
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 10745.59
ACD/KOC (pH 7.4): 18915.66
Polar Surface Area: 76 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 321.5±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-011 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):  0.005882
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052719 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 :   4.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -11.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9280
   Biowin2 (Non-Linear Model)     :   0.8787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9924  (months      )
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4885
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 19.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  2.69E+006 
   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 = 376.1530 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.473 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.681 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    :  4.239E+005
      Log Koc:  5.627 

 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 = 3.503 (BCF = 3187)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.413E+010  hours   (1.005E+009 days)
    Half-Life from Model Lake : 2.632E+011  hours   (1.097E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00245         0.287        1000       
   Water     1.43            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.83e+003 hr




                    

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