ChemSpider 2D Image | Omtriptolide | C24H28O9

Omtriptolide

  • Molecular FormulaC24H28O9
  • Average mass460.474 Da
  • Monoisotopic mass460.173340 Da
  • ChemSpider ID5293719

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

195883-06-8 [RN]
4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-méthyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodécahydrotrisoxiréno[6,7:8a,9:4b,5]phénanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydro-8b-methyl-6a-(1-methylethyl)-1-oxotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl] ester [ACD/Index Name]
D36ELM729P
Omtriptolide [USAN]
PG490-88
YM 262
4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8752 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 691.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.7 mmHg at 25°C
    Enthalpy of Vaporization: 110.4±6.0 kJ/mol
    Flash Point: 240.7±25.0 °C
    Index of Refraction: 1.627
    Molar Refractivity: 108.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.45
    ACD/LogD (pH 7.4): -2.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 307.2±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-012  (Modified Grain method)
    Subcooled liquid VP: 5.97E-010 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):  2953
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Diepoxides-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.335E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -17.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9521  (months      )
   Biowin4 (Primary Survey Model) :   3.3839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6762
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3775
 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):  7.96E-008 Pa (5.97E-010 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.7 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4767 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.369E+015  hours   (2.237E+014 days)
    Half-Life from Model Lake : 5.857E+016  hours   (2.441E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.52e-009       0.471        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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