ChemSpider 2D Image | 4a,6a,7-Trimethyl-1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-ol | C26H40O3

4a,6a,7-Trimethyl-1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-ol

  • Molecular FormulaC26H40O3
  • Average mass400.594 Da
  • Monoisotopic mass400.297760 Da
  • ChemSpider ID4342822

More details:

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

4a,6a,7-Trimethyl-1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-ol [ACD/IUPAC Name]
Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran]-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,6a,7-trimethyl- [ACD/Index Name]
7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-ol
MFCD01824227 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5405.63
ACD/KOC (pH 5.5): 16351.74
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5405.63
ACD/KOC (pH 7.4): 16351.74
Polar Surface Area: 39 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 350.1±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.001519
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   2.9194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9046
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.8189 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8958
      Log Koc:  3.952 

 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 = 3.474 (BCF = 2979)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.765E+005  hours   (4.069E+004 days)
    Half-Life from Model Lake : 1.065E+007  hours   (4.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0112          1.19         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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