ChemSpider 2D Image | Cucurbitacin S | C30H42O6

Cucurbitacin S

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID106553
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4R,9β,16α,24S)-2,25-Dihydroxy-9,10,14-trimethyl-16,24-epoxy-4,9-cyclo-9,10-secocholesta-2,5-dien-1,11,22-trion [German] [ACD/IUPAC Name]
(4R,9β,16α,24S)-2,25-Dihydroxy-9,10,14-trimethyl-16,24-epoxy-4,9-cyclo-9,10-secocholesta-2,5-diene-1,11,22-trione [ACD/IUPAC Name]
(4R,9β,16α,24S)-2,25-Dihydroxy-9,10,14-triméthyl-16,24-époxy-4,9-cyclo-9,10-sécocholesta-2,5-diène-1,11,22-trione [French] [ACD/IUPAC Name]
19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9β,10α,16α,24S)-
1H-Naphth[2',1':4,5]indeno[2,1-b]oxepin-2,5,8(4bH)-trione, 4a,6,6a,6b,7,9,10,11a,12,12a,12b,13-dodecahydro-3-hydroxy-10-(1-hydroxy-1-methylethyl)-1,1,4b,6a,7,12a-hexamethyl-, (4aR,4bR,6aR,6bR,7S,10S,1 1aR,12aS,12bS)- [ACD/Index Name]
60137-06-6 [RN]
Cucurbitacin S
[60137-06-6] [RN]

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

C08806 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±6.0 kJ/mol
    Flash Point: 208.8±25.0 °C
    Index of Refraction: 1.576
    Molar Refractivity: 135.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.97
    ACD/KOC (pH 5.5): 1958.97
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 260.52
    ACD/KOC (pH 7.4): 1829.38
    Polar Surface Area: 101 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 408.4±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) =  4.33
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  615.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  266.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.56E-017  (Modified Grain method)
        Subcooled liquid VP: 1.14E-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):  0.4694
           log Kow used: 4.33 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.021968 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Alcohols
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.91E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.578E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.33  (KowWin est)
      Log Kaw used:  -11.697  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.027
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5776
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.1204  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.4141  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2518
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.1622
     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):  1.52E-012 Pa (1.14E-014 mm Hg)
      Log Koa (Koawin est  ): 16.027
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.97E+006 
           Octanol/air (Koa) model:  2.61E+003 
       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 = 387.6225 E-12 cm3/molecule-sec
          Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.868 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
          Half-Life =     0.134 Days (at 7E11 mol/cm3)
          Half-Life =      3.224 Hrs
       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    :  351.9
          Log Koc:  2.546 
     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 = 2.638 (BCF = 434.4)
           log Kow used: 4.33 (estimated)
     Volatilization from Water:
        Henry LC:  4.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.663E+010  hours   (1.11E+009 days)
        Half-Life from Model Lake : 2.905E+011  hours   (1.21E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              46.89  percent
        Total biodegradation:        0.45  percent
        Total sludge adsorption:    46.44  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       0.0054          0.549        1000       
       Water     5.97            4.32e+003    1000       
       Soil      88              8.64e+003    1000       
       Sediment  5.99            3.89e+004    0          
         Persistence Time: 4.74e+003 hr

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