ChemSpider 2D Image | (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-Dihydroxy-16-(4-hydroxybenzyl)-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-d
ione | C29H37NO6

(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-Dihydroxy-16-(4-hydroxybenzyl)-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-d ione

  • Molecular FormulaC29H37NO6
  • Average mass495.607 Da
  • Monoisotopic mass495.262085 Da
  • ChemSpider ID10181895
  • 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

(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-Dihydroxy-16-(4-hydroxybenzyl)-9,15-dimethyl-14-methylen-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindol-2,18(5H)-dio n [German] [ACD/IUPAC Name]
(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-Dihydroxy-16-(4-hydroxybenzyl)-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-d ione [ACD/IUPAC Name]
(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-Dihydroxy-16-(4-hydroxybenzyl)-9,15-diméthyl-14-méthylène-6,7,8,9,10,12a,13,14,15,15a,16,17-dodécahydro-2H-oxacyclotétradécino[2,3-d]isoindole-2,18(5H)-d ione [French] [ACD/IUPAC Name]
2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-16-[(4-hydroxyphenyl)methyl]-9,15-dimethyl-14-methylene-, (3E,5R,9R,11E,12aS,13S,15S ,15aS,16S,18aS)- [ACD/Index Name]
(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-5,13-dihydroxy-16-(4-hydroxybenzyl)-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione
2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-16-[(4-hydroxyphenyl)methyl]-9,15-dimethyl-14-methylene-, (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-
Cytochalasin Z5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.1±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.70
ACD/KOC (pH 5.5): 958.26
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.41
ACD/KOC (pH 7.4): 955.57
Polar Surface Area: 116 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 393.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-022  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  12.43
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -18.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1999
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8556
 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):  1.33E-016 Pa (9.96E-019 mm Hg)
  Log Koa (Koawin est  ): 20.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+010 
       Octanol/air (Koa) model:  1.49E+008 
   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 = 178.2295 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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    :  2.806E+004
      Log Koc:  4.448 

 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 = 1.436 (BCF = 27.26)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.5E+016  hours   (2.292E+015 days)
    Half-Life from Model Lake :     6E+017  hours   (2.5E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0284          0.664        1000       
   Water     20.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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