ChemSpider 2D Image | Cytochalasin | C30H39NO4

Cytochalasin

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID4976027
  • 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,12S,13E,15R,15aR)-3-Benzyl-6-hydroxy-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,12S,13E,15R,15aR)-3-Benzyl-6-hydroxy-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-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)- [ACD/Index Name]
Acétate de (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-3-benzyl-6-hydroxy-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 [Wiki]
141994-72-1 [RN]
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3R*,3aS*,4R*,6R*,6aS*,7E,10R*,12R*,13E,15S*,15aS*)
1H-Cycloundec[d]isoindol-1-one,15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-
L-696,474

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

AIDS005002 [DBID]
AIDS-005002 [DBID]
L-696474 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3246.37
ACD/KOC (pH 5.5): 11351.51
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3246.37
ACD/KOC (pH 7.4): 11351.51
Polar Surface Area: 76 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 416.3±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-017  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.002639
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037092 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 :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0620
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1246  (months      )
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8260
 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):  3.31E-012 Pa (2.48E-014 mm Hg)
  Log Koa (Koawin est  ): 19.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+005 
       Octanol/air (Koa) model:  9.29E+006 
   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 = 226.5929 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.054 Min
   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    :  5.198E+005
      Log Koc:  5.716 

 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 = 4.328 (BCF = 2.127e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.843E+011  hours   (2.435E+010 days)
    Half-Life from Model Lake : 6.374E+012  hours   (2.656E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.00447         0.42         1000       
   Water     1.92            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.37e+003 hr




                    

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