ChemSpider 2D Image | 4,4,6a,9-Tetramethyl-1,2,3,4,4a,5,6,6a,11b,13b-decahydrobenzo[a]furo[2,3,4-mn]xanthen-11-ol | C22H30O3


  • Molecular FormulaC22H30O3
  • Average mass342.472 Da
  • Monoisotopic mass342.219482 Da
  • ChemSpider ID248321

More details:

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

13H-Benzo[a]furo[2,3,4-mn]xanthen-11-ol, 1,2,3,4,4a,5,6,6a,11b,13b-decahydro-4,4,6a,9-tetramethyl- [ACD/Index Name]
4,4,6a,9-Tetramethyl-1,2,3,4,4a,5,6,6a,11b,13b-decahydrobenzo[a]furo[2,3,4-mn]xanthen-11-ol [ACD/IUPAC Name]
4,4,6a,9-Tetramethyl-1,2,3,4,4a,5,6,6a,11b,13b-decahydrobenzo[a]furo[2,3,4-mn]xanthen-11-ol [German] [ACD/IUPAC Name]
4,4,6a,9-Tétraméthyl-1,2,3,4,4a,5,6,6a,11b,13b-décahydrobenzo[a]furo[2,3,4-mn]xanthén-11-ol [French] [ACD/IUPAC Name]
(13aS)-1,2,3,4,4aβ,5,6,6a,11bβ,13bβ-Decahydro-4,4, 6aβ,9-tetramethyl-13H-benzo[a]furo[2,3,4-mn]xanthen-11-ol
13H-Benzo[a]furo[2,3,4-mn]xanthen-11-ol, 1,2, 3,4,4a,5,6,6a,11b,13b-decahydro-4,4,6a,9-tetramethyl-, [4aS- (4aα,6aα,11bα,13aR*,13bα)]-
13H-Benzo[a]furo[2,3,4-mn]xanthen-11-ol, 1,2,3,4,4a,5,6,6a,11b, 13b-decahydro-4,4,6a,9-tetramethyl-
13H-Benzo[a]furo[2,3,4-mn]xanthen-11-ol, 1,2,3,4,4a,5,6,6a,11b,13b-decahydro-4,4,6a,9-tetramethyl-, [4aS-(4aα,6aα,11bα,13aR*,13bα)]-
22842-45-1 [RN]

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

AIDS014846 [DBID]
AIDS-014846 [DBID]
NCI60_000788 [DBID]
NSC135048 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 212.5±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18160.53
ACD/KOC (pH 5.5): 38927.39
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17981.21
ACD/KOC (pH 7.4): 38543.01
Polar Surface Area: 39 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 287.9±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 4.76E-007 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):  2.251
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0123
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5746
 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):  6.35E-005 Pa (4.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0473 
       Octanol/air (Koa) model:  5.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.7449 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.405E+004
      Log Koc:  4.973 

 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 = 2.965 (BCF = 923)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+007  hours   (6.698E+005 days)
    Half-Life from Model Lake : 1.754E+008  hours   (7.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000322        1.09         1000       
   Water     3.33            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  9.37            3.89e+004    0          
     Persistence Time: 8.75e+003 hr


Click to predict properties on the Chemicalize site