ChemSpider 2D Image | Cytochalasin H | C30H39NO5

Cytochalasin H

  • Molecular FormulaC30H39NO5
  • Average mass493.634 Da
  • Monoisotopic mass493.282837 Da
  • ChemSpider ID10313322

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylen-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl-acetat [German] [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate [ACD/IUPAC Name]
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)- [ACD/Index Name]
53760-19-3 [RN]
Acétate de (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-triméthyl-5-méthylène-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodécahydro-1H-cycloundéca[d]isoindol-15-yle [French] [ACD/IUPAC Name]
Cytochalasin H
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-3-1H-cycloundec[d]isoindol-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 676.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 139.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.09
ACD/KOC (pH 5.5): 3185.71
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.09
ACD/KOC (pH 7.4): 3185.71
Polar Surface Area: 96 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 413.3±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-019  (Modified Grain method)
    Subcooled liquid VP: 6.6E-016 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):  0.018
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5684 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8705
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8772  (months      )
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1997
 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):  8.8E-014 Pa (6.6E-016 mm Hg)
  Log Koa (Koawin est  ): 19.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+007 
       Octanol/air (Koa) model:  2.02E+007 
   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 = 227.6487 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.337502 E-17 cm3/molecule-sec
      Half-Life =     0.051 Days (at 7E11 mol/cm3)
      Half-Life =      1.231 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    :  2.307E+004
      Log Koc:  4.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.484 (BCF = 3048)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+013  hours   (6.767E+011 days)
    Half-Life from Model Lake : 1.772E+014  hours   (7.382E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00961         0.589        1000       
   Water     5.84            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  43.7            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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