ChemSpider 2D Image | iso-Cyclomulberrin | C25H24O6

iso-Cyclomulberrin

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID4475350

More details:

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

145682-71-9 [RN]
3,8,10-Trihydroxy-9-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-on [German] [ACD/IUPAC Name]
3,8,10-Trihydroxy-9-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one [ACD/IUPAC Name]
3,8,10-Trihydroxy-9-(3-méthyl-2-butén-1-yl)-6-(2-méthyl-1-propén-1-yl)-6H,7H-chroméno[4,3-b]chromén-7-one [French] [ACD/IUPAC Name]
6H,7H-(1)Benzopyrano(4,3-b)(1)benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-, (+)-
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-
6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-, (+)-
iso-Cyclomulberrin
1,3,8-TRIHYDROXY-2-(3-METHYLBUT-2-EN-1-YL)-11-(2-METHYLPROP-1-EN-1-YL)-11,12-DIHYDRO-5,10-DIOXATETRAPHEN-12-ONE
More...

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

AIDS098109 [DBID]
AIDS-098109 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 229.1±25.0 °C
Index of Refraction: 1.681
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7291.50
ACD/KOC (pH 5.5): 20167.11
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3185.66
ACD/KOC (pH 7.4): 8811.02
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 302.8±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  0.009997
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061326 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 :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2201
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1130
 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):  1.07E-010 Pa (8.06E-013 mm Hg)
  Log Koa (Koawin est  ): 22.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+004 
       Octanol/air (Koa) model:  2.96E+009 
   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 = 426.0320 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.076 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   154.250000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.698 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    :  7.735E+005
      Log Koc:  5.888 

 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 = 3.815 (BCF = 6527)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.633E+013  hours   (2.764E+012 days)
    Half-Life from Model Lake : 7.236E+014  hours   (3.015E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       7.44e-005       0.138        1000       
   Water     1.33            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement