ChemSpider 2D Image | Cytochalasin N | C30H39NO5

Cytochalasin N

  • Molecular FormulaC30H39NO5
  • Average mass493.634 Da
  • Monoisotopic mass493.282837 Da
  • ChemSpider ID10258690
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl acetate [ACD/IUPAC Name]
(3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl-acetat [German] [ACD/IUPAC Name]
1H-Cycloundec(d)isoindol-1-one, 15-(acetyloxy)-2,3,3a,6,6a,9,10,11,12,15-decahydro-6,12-dihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,6,6a,9,10,11,12,15-decahydro-6,12-dihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)- [ACD/Index Name]
Acétate de (3S,3aR,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,5,10,12-tétraméthyl-1-oxo-2,3,3a,6,6a,9,10,11,12,15-décahydro-1H-cycloundéca[d]isoindol-15-yle [French] [ACD/IUPAC Name]
Cytochalasin N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1060.56
ACD/KOC (pH 5.5): 5096.57
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1060.56
ACD/KOC (pH 7.4): 5096.57
Polar Surface Area: 96 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 410.6±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-019  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.01628
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1917 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 :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.819
      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)    :   0.1366
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1717
 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):  5.65E-014 Pa (4.24E-016 mm Hg)
  Log Koa (Koawin est  ): 19.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+007 
       Octanol/air (Koa) model:  1.62E+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 = 282.5974 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.251 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   141.137497 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.692 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    :  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 = 3.523 (BCF = 3337)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+013  hours   (4.839E+011 days)
    Half-Life from Model Lake : 1.267E+014  hours   (5.279E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00266         0.16         1000       
   Water     5.57            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form