ChemSpider 2D Image | 6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.0~1,10~.0~3,8~]heptadeca-3,5,7,12,16-pentaene-11,14-dione | C22H22O4

6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaene-11,14-dione

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID154382

More details:

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

176050-43-4 [RN]
6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaen-11,14-dion [German] [ACD/IUPAC Name]
6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaene-11,14-dione [ACD/IUPAC Name]
6-Hydroxy-16-méthyl-10-(3-méthyl-2-butén-1-yl)-2-oxatétracyclo[7.5.3.01,10.03,8]heptadéca-3,5,7,12,16-pentaène-11,14-dione [French] [ACD/IUPAC Name]
9,4a-[1]Propeno-4aH-xanthene-1,4-dione, 9,9a-dihydro-7-hydroxy-12-methyl-9a-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
9,4a-Propeno-4aH-xanthene-1,4-dione, 9,9a-dihydro-7-hydroxy-12-methyl-9a-(3-methyl-2-butenyl)-, (4aα,9α,9aα)-
Ehretianone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 176.0±23.6 °C
Index of Refraction: 1.633
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 861.76
ACD/KOC (pH 5.5): 4392.83
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.42
ACD/KOC (pH 7.4): 4380.91
Polar Surface Area: 64 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 272.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.9038
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.561E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5289
   Biowin2 (Non-Linear Model)     :   0.0701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8790  (months      )
   Biowin4 (Primary Survey Model) :   3.0391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4098
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3519
 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):  1.19E-006 Pa (8.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  1.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.2775 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.393 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.057E+004
      Log Koc:  4.024 

 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 = 3.279 (BCF = 1903)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.377E+010  hours   (9.906E+008 days)
    Half-Life from Model Lake : 2.594E+011  hours   (1.081E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       2.27e-005       0.232        1000       
   Water     5.47            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

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