ChemSpider 2D Image | (2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-(Hydroxymethyl)-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol | C28H39NO4

(2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-(Hydroxymethyl)-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID8202520

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-(Hydroxymethyl)-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol [ACD/IUPAC Name]
(2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-(Hydroxymethyl)-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol [German] [ACD/IUPAC Name]
(2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-(Hydroxyméthyl)-2-(2-hydroxy-2-propanyl)-12b,12c-diméthyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tétradécahydro-2H-chroméno[5',6':6,7]indéno[1,2-b]indol-4-ol [French] [ACD/IUPAC Name]
2H-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-2,4a(4bH)-dimethanol, 3,4,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-4-hydroxy-α2,α2,12b,12c-tetramethyl-, (2S,4R,4aS,4bR,6aS,12bS,12cS,14aS)- [ACD/Index Name]
terpendole F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1051.30
ACD/KOC (pH 5.5): 5064.67
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1051.30
ACD/KOC (pH 7.4): 5064.67
Polar Surface Area: 86 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 365.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-017  (Modified Grain method)
    Subcooled liquid VP: 7.91E-015 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):  1.662
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-016  atm-m3/mole
   Group Method:   3.38E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1794
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6912
 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):  1.05E-012 Pa (7.91E-015 mm Hg)
  Log Koa (Koawin est  ): 17.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+006 
       Octanol/air (Koa) model:  4.46E+004 
   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 = 303.0184 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.415 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    :  3.972E+004
      Log Koc:  4.599 

 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 = 1.291 (BCF = 19.57)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+012  hours   (1.431E+011 days)
    Half-Life from Model Lake : 3.748E+013  hours   (1.561E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00868         0.847        1000       
   Water     7.44            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.666           3.89e+004    0          
     Persistence Time: 4.31e+003 hr

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