ChemSpider 2D Image | Terpendole I | C27H35NO5

Terpendole I

  • Molecular FormulaC27H35NO5
  • Average mass453.570 Da
  • Monoisotopic mass453.251526 Da
  • ChemSpider ID8202512

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-2-(2-Hydroxy-2-propanyl)-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-3,4b-diol [German] [ACD/IUPAC Name]
(2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-2-(2-Hydroxy-2-propanyl)-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]indole-3,4b-diol [ACD/IUPAC Name]
(2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-2-(2-Hydroxy-2-propanyl)-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]indole-3,4b-diol [French] [ACD/IUPAC Name]
167612-17-1 [RN]
2H,4bH-Oxireno[4',4a']-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol, 3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2S,3R,3aR,4aS,4bS,6aS,12bS, 12cR,14aS)- [ACD/Index Name]
Terpendole I

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 358.0±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 409.71
ACD/KOC (pH 5.5): 2579.95
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.70
ACD/KOC (pH 7.4): 2579.95
Polar Surface Area: 98 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 327.8±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-017  (Modified Grain method)
    Subcooled liquid VP: 2.07E-014 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):  0.3492
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2401.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-019  atm-m3/mole
   Group Method:   3.88E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -16.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8694
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4676  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3214
 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):  2.76E-012 Pa (2.07E-014 mm Hg)
  Log Koa (Koawin est  ): 21.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+006 
       Octanol/air (Koa) model:  2.96E+008 
   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 = 330.9875 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.267 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    :  1958
      Log Koc:  3.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.764E-003  L/mol-sec
  Ka Half-Life at pH 7:      32.468  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.553 (BCF = 357)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.711E+015  hours   (1.546E+014 days)
    Half-Life from Model Lake : 4.048E+016  hours   (1.687E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       4.07e-005       0.776        1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.93            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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