ChemSpider 2D Image | terpendole E | C28H39NO3

terpendole E

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID8270167
  • defined stereocentres - 8 of 8 defined stereocentres


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(2S,4R,4aR,4bR,6aS,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-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,4aR,4bR,6aS,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-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,4aR,4bR,6aS,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-triméthyl-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-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-4-hydroxy-α,α,4a,12b,12c-pentamethyl-, (2S,4R,4aR,4bR,6aS,12bS,12cS,14aS)- [ACD/Index Name]
terpendole E
10.1016/j.ejmech.2013.01.031
167427-23-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 597.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7982.41
ACD/KOC (pH 5.5): 21614.15
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7982.42
ACD/KOC (pH 7.4): 21614.18
Polar Surface Area: 65 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 366.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-015  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  0.1176
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-015  atm-m3/mole
   Group Method:   2.94E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3305
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6538  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0166
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9295
 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):  1.13E-010 Pa (8.48E-013 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+004 
       Octanol/air (Koa) model:  4.81E+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 = 299.0248 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.754 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    :  1.999E+004
      Log Koc:  4.301 

 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 = 3.069 (BCF = 1173)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+011  hours   (5.145E+009 days)
    Half-Life from Model Lake : 1.347E+012  hours   (5.612E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00552         0.858        1000       
   Water     4.3             4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  16.7            3.89e+004    0          
     Persistence Time: 6.07e+003 hr




                    

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