ChemSpider 2D Image | Morusin | C25H24O6

Morusin

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID4444990

More details:

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Natural Product Updates

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

2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-5-hydroxy-8,8-diméthyl-3-(3-méthyl-2-butén-1-yl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-8,8-DIMETHYL-3-(3-METHYLBUT-2-EN-1-YL)-4H,8H-PYRANO[2,3-H]CHROMEN-4-ONE
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
62596-29-6 [RN]
Morusin
TCMDC-124149
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030379 [DBID]
AIDS-030379 [DBID]
C10106 [DBID]
NSC 649220 [DBID]
NSC649220 [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: 656.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 226.9±25.0 °C
Index of Refraction: 1.636
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11077.62
ACD/KOC (pH 5.5): 26646.55
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 1446.97
ACD/KOC (pH 7.4): 3480.59
Polar Surface Area: 96 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 322.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-016  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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):  1.298
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.763 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]:  1.249E-016 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)         :   0.0659
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0396
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9830
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       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 = 626.1537 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.299 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.049999 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.031 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    :  790.2
      Log Koc:  2.898 

 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 = 2.749 (BCF = 561.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.613E+012  hours   (4.005E+011 days)
    Half-Life from Model Lake : 1.049E+014  hours   (4.37E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00506         0.215        1000       
   Water     13.1            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  9.42            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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