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Search term: 9830836 (Found by CSID)
ChemSpider 2D Image | 2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-Trimethyl-8-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,3,4a,5,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-3-yl]-2-propanol | C33H47NO2

2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-Trimethyl-8-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,3,4a,5,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-3-yl]-2-propanol

  • Molecular FormulaC33H47NO2
  • Average mass489.732 Da
  • Monoisotopic mass489.360687 Da
  • ChemSpider ID9830836

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Naphtho[2,1-b]pyran-3-methanol, 8-[[2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,7,8,9,10,10a,10b-decahydro-α,α,7,7,10b-pentamethyl-, (3R,4aS,8S,10aR,10bS)- [ACD/Index Name]
2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-Trimethyl-8-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,3,4a,5,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-3-yl]-2-propanol [ACD/IUPAC Name]
2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-Trimethyl-8-{[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]methyl}-2,3,4a,5,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-3-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-Triméthyl-8-{[2-(2-méthyl-3-butén-2-yl)-1H-indol-3-yl]méthyl}-2,3,4a,5,7,8,9,10,10a,10b-décahydro-1H-benzo[f]chromén-3-yl]-2-propanol [French] [ACD/IUPAC Name]
Emindole PC

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.4±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 8.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 995227.63
ACD/LogD (pH 7.4): 8.49
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 995229.81
Polar Surface Area: 45 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 449.0±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) =  8.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-015  (Modified Grain method)
    Subcooled liquid VP: 9.79E-013 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):  1.771e-005
       log Kow used: 8.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0719e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.98  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5140
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1849  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4491  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5550
 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):  1.31E-010 Pa (9.79E-013 mm Hg)
  Log Koa (Koawin est  ): 19.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+004 
       Octanol/air (Koa) model:  2.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.9207 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.113 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.828E+006
      Log Koc:  6.766 

 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 = 2.092 (BCF = 123.5)
       log Kow used: 8.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.611E+008  hours   (2.754E+007 days)
    Half-Life from Model Lake : 7.212E+009  hours   (3.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00236         0.542        1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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