ChemSpider 2D Image | cytochalasin Z9 | C28H35NO5

cytochalasin Z9

  • Molecular FormulaC28H35NO5
  • Average mass465.581 Da
  • Monoisotopic mass465.251526 Da
  • ChemSpider ID9823124

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3E,5S,7S,9E,10aS,11S,13aS,14S,16aS)-14-Benzyl-5,11-dihydroxy-5,7,12,13-tetramethyl-6,7,8,10a,11,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindol-2,16(5H)-dion [German] [ACD/IUPAC Name]
(3E,5S,7S,9E,10aS,11S,13aS,14S,16aS)-14-Benzyl-5,11-dihydroxy-5,7,12,13-tetramethyl-6,7,8,10a,11,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione [ACD/IUPAC Name]
(3E,5S,7S,9E,10aS,11S,13aS,14S,16aS)-14-Benzyl-5,11-dihydroxy-5,7,12,13-tétraméthyl-6,7,8,10a,11,13a,14,15-octahydro-2H-oxacyclododécino[2,3-d]isoindole-2,16(5H)-dione [French] [ACD/IUPAC Name]
2H-Oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione, 6,7,8,10a,11,13a,14,15-octahydro-5,11-dihydroxy-5,7,12,13-tetramethyl-14-(phenylmethyl)-, (3E,5S,7S,9E,10aS,11S,13aS,14S,16aS)- [ACD/Index Name]
cytochalasin Z9
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498455/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.98
ACD/KOC (pH 5.5): 1811.44
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.98
ACD/KOC (pH 7.4): 1811.43
Polar Surface Area: 96 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 377.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-020  (Modified Grain method)
    Subcooled liquid VP: 6.73E-017 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):  5.055
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.417E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9392  (months      )
   Biowin4 (Primary Survey Model) :   3.3693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1315
 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):  8.97E-015 Pa (6.73E-017 mm Hg)
  Log Koa (Koawin est  ): 16.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+008 
       Octanol/air (Koa) model:  1.51E+004 
   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 = 225.3296 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   140.175003 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.773 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    :  7473
      Log Koc:  3.874 

 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 = 1.438 (BCF = 27.39)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.286E+012  hours   (2.202E+011 days)
    Half-Life from Model Lake : 5.766E+013  hours   (2.403E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00548         0.167        1000       
   Water     17.7            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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