ChemSpider 2D Image | 4-Hydroxy-17-methoxy-2-oxatricyclo[13.2.2.1~3,7~]icosa-1(17),3(20),4,6,15,18-hexaen-10-one | C20H22O4

4-Hydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID17273581

More details:

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

191999-64-1 [RN]
2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaen-10-one, 4-hydroxy-17-methoxy- [ACD/Index Name]
2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaen-10-one, 4-hydroxy-17-methoxy-, (R)-
4-Hydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-on [German] [ACD/IUPAC Name]
4-Hydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one [ACD/IUPAC Name]
4-Hydroxy-17-méthoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaén-10-one [French] [ACD/IUPAC Name]
(-)-Galeon
(+)-Galeon
4-Hydroxy-18-methoxy-2-oxa-tricyclo[13.2.2.1*3,7*]icosa-1(18),3(20),4,6,15(19),16-hexaen-10-one
4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.1??,?]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 183.7±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.27
ACD/KOC (pH 5.5): 1098.35
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.77
ACD/KOC (pH 7.4): 1085.06
Polar Surface Area: 56 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 282.5±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-008 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):  0.1262
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-013  atm-m3/mole
   Group Method:   1.65E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2458  (months      )
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4948
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4152 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.478E+004
      Log Koc:  4.928 

 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 = 3.179 (BCF = 1511)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.411E+008  hours   (2.671E+007 days)
    Half-Life from Model Lake : 6.993E+009  hours   (2.914E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00029         2.39         1000       
   Water     6.01            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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