ChemSpider 2D Image | Morusinol | C25H26O7

Morusinol

  • Molecular FormulaC25H26O7
  • Average mass438.470 Da
  • Monoisotopic mass438.167847 Da
  • ChemSpider ID4587696

More details:

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

2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-5-hydroxy-3-(3-hydroxy-3-méthylbutyl)-8,8-diméthyl-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl- [ACD/Index Name]
62949-93-3 [RN]
Morusinol
2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYL-4H,8H-PYRANO[2,3-H]CHROMEN-4-ONE
2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one
More...

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

AIDS095979 [DBID]
AIDS-095979 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 240.9±25.0 °C
Index of Refraction: 1.637
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1355.69
ACD/KOC (pH 5.5): 5936.77
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 190.25
ACD/KOC (pH 7.4): 833.14
Polar Surface Area: 116 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 326.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-018  (Modified Grain method)
    Subcooled liquid VP: 4.99E-015 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):  23.63
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2342.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.371E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0389  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2177
 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):  6.65E-013 Pa (4.99E-015 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E+006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 544.7357 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.137 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.049999 E-17 cm3/molecule-sec
      Half-Life =     0.063 Days (at 7E11 mol/cm3)
      Half-Life =      1.524 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    :  34.12
      Log Koc:  1.533 

 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 = 1.971 (BCF = 93.54)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.171E+015  hours   (2.155E+014 days)
    Half-Life from Model Lake : 5.641E+016  hours   (2.351E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000374        0.36         1000       
   Water     9.44            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.753           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement