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Search term: 8200775 (Found by CSID)
ChemSpider 2D Image | 2-[(2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)-12b,12c-Dimethyl-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol | C27H35NO3

2-[(2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)-12b,12c-Dimethyl-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol

  • Molecular FormulaC27H35NO3
  • Average mass421.572 Da
  • Monoisotopic mass421.261688 Da
  • ChemSpider ID8200775

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-[(2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)-12b,12c-Dimethyl-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol [ACD/IUPAC Name]
2-[(2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)-12b,12c-Dimethyl-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-2-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)-12b,12c-Diméthyl-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodécahydro-2H,4bH-oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indol-2-yl]-2-propanol [French] [ACD/IUPAC Name]
2H,6H-Oxireno[4',4a']-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-2-methanol, 3,3a,4b,5,6a,7,12,12b,12c,13,14,14a-dodecahydro-α,α,12b,12c-tetramethyl-, (2S,3aR,4aR,4bR,6aS,12bS,12cS,14aS)- [ACD/Index Name]
Terpendole B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 304.0±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2263.65
ACD/KOC (pH 5.5): 8769.37
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2263.65
ACD/KOC (pH 7.4): 8769.38
Polar Surface Area: 58 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 332.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-013  (Modified Grain method)
    Subcooled liquid VP: 3.34E-011 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):  0.7175
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   1.99E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8289
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3269  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5377  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2399
 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):  4.45E-009 Pa (3.34E-011 mm Hg)
  Log Koa (Koawin est  ): 18.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  674 
       Octanol/air (Koa) model:  2.94E+005 
   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 = 329.1681 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.396 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.444E+004
      Log Koc:  4.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.315E-002  L/mol-sec
  Ka Half-Life at pH 7:      16.698  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.452 (BCF = 283.2)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.789E+012  hours   (1.996E+011 days)
    Half-Life from Model Lake : 5.225E+013  hours   (2.177E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       1.64e-005       0.78         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.16            3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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