ChemSpider 2D Image | Triptophenolide methyl ether | C21H26O3

Triptophenolide methyl ether

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID137626
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3bR,9bS)-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)-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)-7-Isopropyl-6-méthoxy-9b-méthyl-3b,4,5,9b,10,11-hexahydrophénanthro[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Phenanthro[1,2-c]furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR,9bS)- [ACD/Index Name]
Triptophenolide methyl ether
(3bR,9bS)-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
74311-48-1 [RN]
Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-methoxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-
Triptophenolide methyl ether|Hypolide methyl ether

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 218.4±24.7 °C
Index of Refraction: 1.575
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2148.81
ACD/KOC (pH 5.5): 8448.60
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2148.81
ACD/KOC (pH 7.4): 8448.60
Polar Surface Area: 36 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 281.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 9.03E-007 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):  0.5669
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -4.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   3.3923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.1888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3012
 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):  0.00012 Pa (9.03E-007 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2063 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.914E+004
      Log Koc:  4.593 

 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 = 1171)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1449  hours   (60.37 days)
    Half-Life from Model Lake : 1.596E+004  hours   (664.9 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00108         0.0461       1000       
   Water     9.72            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  23.3            1.3e+004     0          
     Persistence Time: 2.07e+003 hr




                    

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