ChemSpider 2D Image | Neotriptophenolide | C21H26O4

Neotriptophenolide

  • Molecular FormulaC21H26O4
  • Average mass342.429 Da
  • Monoisotopic mass342.183105 Da
  • ChemSpider ID117981

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3bR,9bS)-9-Hydroxy-7-isopropyl-6-methoxy-9b-methyl-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3bR,9bS)-9-Hydroxy-7-isopropyl-6-methoxy-9b-methyl-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
(3bR,9bS)-9-Hydroxy-7-isopropyl-6-méthoxy-9b-méthyl-3b,4,5,9b,10,11-hexahydrophénanthro[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
81827-74-9 [RN]
Neotriptophenolide
Phenanthro[1,2-c]furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-9-hydroxy-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR,9bS)- [ACD/Index Name]
(3BR,9BS)-9-HYDROXY-6-METHOXY-9B-METHYL-7-(PROPAN-2-YL)-3B,4,5,9B,10,11-HEXAHYDROPHENANTHRO[1,2-C]FURAN-1(3H)-ONE
(3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-9-hydroxy-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-
  • Miscellaneous

    • Chemical Class:

      A tetracyclic diterpenoid with formula C<smallsub>21</smallsub>H<smallsub>26</smallsub>O<smallsub>4</smallsub>, originally isolated from <ital>Tripterygium wilfordii</ital> and <ital>Tripterygium hypo glaucum </ital> ChEBI CHEBI:132346
      A tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypo; glaucum ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132346
      A tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum ChEBI CHEBI:132346

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 200.4±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.99
ACD/KOC (pH 5.5): 3562.15
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.59
ACD/KOC (pH 7.4): 3559.92
Polar Surface Area: 56 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 278.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  4.445
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2191  (months      )
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4000
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1250
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 12.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.8886 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.712463 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.471E+004
      Log Koc:  4.811 

 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 = 2.249 (BCF = 177.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+007  hours   (5.932E+005 days)
    Half-Life from Model Lake : 1.553E+008  hours   (6.471E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00116         0.045        1000       
   Water     12              1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  9.64            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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