ChemSpider 2D Image | 5-Hydroxy-8,8-dimethyl-3,10-bis(2-methyl-3-buten-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one | C24H28O4

5-Hydroxy-8,8-dimethyl-3,10-bis(2-methyl-3-buten-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one

  • Molecular FormulaC24H28O4
  • Average mass380.477 Da
  • Monoisotopic mass380.198761 Da
  • ChemSpider ID4475123

More details:






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

2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-
2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propen-1-yl)-5-hydroxy-8,8-dimethyl- [ACD/Index Name]
5-Hydroxy-8,8-dimethyl-3,10-bis(2-methyl-3-buten-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
5-Hydroxy-8,8-dimethyl-3,10-bis(2-methyl-3-buten-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one [ACD/IUPAC Name]
5-Hydroxy-8,8-diméthyl-3,10-bis(2-méthyl-3-butén-2-yl)-2H,8H-pyrano[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
5-Hydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one
3,10-Bis-(1,1-dimethyl-allyl)-5-hydroxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-2-one
5-HYDROXY-8,8-DIMETHYL-3,10-BIS(2-METHYLBUT-3-EN-2-YL)PYRANO[3,2-G]CHROMEN-2-ONE
62770-67-6 [RN]
clausarin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 171.4±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 104728.48
ACD/KOC (pH 5.5): 135446.19
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 35045.98
ACD/KOC (pH 7.4): 45325.24
Polar Surface Area: 56 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 339.2±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-009 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):  0.0104
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -8.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.4189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8605  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8752
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.1761 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.572 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.550000 E-17 cm3/molecule-sec
      Half-Life =     0.252 Days (at 7E11 mol/cm3)
      Half-Life =      6.045 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.165E+005
      Log Koc:  5.500 

 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 = 4.503 (BCF = 3.185e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.14E+006  hours   (2.558E+005 days)
    Half-Life from Model Lake : 6.698E+007  hours   (2.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00626         0.669        1000       
   Water     1.48            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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