ChemSpider 2D Image | Cytochalasin E | C28H33NO7

Cytochalasin E

  • Molecular FormulaC28H33NO7
  • Average mass495.564 Da
  • Monoisotopic mass495.225708 Da
  • ChemSpider ID4572350

  • 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

(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindol-5,10,12(4H,6H)-trion [German] [ACD/IUPAC Name]
(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione [ACD/IUPAC Name]
(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tétraméthyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridécino[4,5-d]oxiréno[f]isoindole-5,10,12(4H,6H)-trione [French] [ACD/IUPAC Name]
[1,3]Dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione, 3,13,14,14a,15,15a,16a,16b-octahydro-6-hydroxy-4,6,15,15a-tetramethyl-14-(phenylmethyl)-, (1E,4S,6R,7E,11aS,14S,14aS,15S,15aR, 16aS,16bS)- [ACD/Index Name]
[1,3]Dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione, 3,13,14,14a,15,15a,16a,16b-octahydro-6-hydroxy-4,6,15,15a-tetramethyl-14-(phenylmethyl)-, (1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-
252-835-7 [EINECS]
Cytochalasin E [Wiki]
HA5360000
MFCD00005178
(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1096975 [DBID]
C2149_SIGMA [DBID]
NSC175151 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 380.2±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.21
ACD/KOC (pH 5.5): 436.31
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.21
ACD/KOC (pH 7.4): 436.25
Polar Surface Area: 114 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 378.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-022  (Modified Grain method)
    Subcooled liquid VP: 8E-019 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):  6.155
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0122
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2073
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2601
 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):  1.07E-016 Pa (8E-019 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+010 
       Octanol/air (Koa) model:  3.55E+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 = 160.4293 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.363 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    :  3145
      Log Koc:  3.498 

 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 = 1.188 (BCF = 15.42)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+012  hours   (1.139E+011 days)
    Half-Life from Model Lake : 2.981E+013  hours   (1.242E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0133          0.736        1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.14            3.89e+004    0          
     Persistence Time: 2.56e+003 hr

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