ChemSpider 2D Image | 1-[(1aS,3aS,7S,7aR,10aS)-7-Acetoxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-4-methyl-3-penten-1-yl acetate | C24H34O6

1-[(1aS,3aS,7S,7aR,10aS)-7-Acetoxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-4-methyl-3-penten-1-yl acetate

  • Molecular FormulaC24H34O6
  • Average mass418.523 Da
  • Monoisotopic mass418.235535 Da
  • ChemSpider ID8246197
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

1-[(1aS,3aS,7S,7aR,10aS)-7-Acetoxy-1a-methyl-8-methylen-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-4-methyl-3-penten-1-yl-acetat [German] [ACD/IUPAC Name]
1-[(1aS,3aS,7S,7aR,10aS)-7-Acetoxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-4-methyl-3-penten-1-yl acetate [ACD/IUPAC Name]
Acétate de 1-[(1aS,3aS,7S,7aR,10aS)-7-acétoxy-1a-méthyl-8-méthylène-1a,2,3,3a,7,7a,8,9,10,10a-décahydrooxiréno[5,6]cyclonona[1,2-c]pyran-4-yl]-4-méthyl-3-pentén-1-yle [French] [ACD/IUPAC Name]
Oxireno[5,6]cyclonona[1,2-c]pyran-4-methanol, 7-(acetyloxy)-1a,2,3,3a,7,7a,8,9,10,10a-decahydro-1a-methyl-α-(3-methyl-2-buten-1-yl)-8-methylene-, acetate, (1aS,3aS,7S,7aR,10aS)- [ACD/Index Name]
168113-66-4 [RN]
tsitsixenicin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 218.3±30.2 °C
Index of Refraction: 1.525
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 763.56
ACD/KOC (pH 5.5): 4028.46
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 763.56
ACD/KOC (pH 7.4): 4028.46
Polar Surface Area: 74 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 368.9±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  0.08928
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.836E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0180
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8230
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.2431 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.084 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    81.168747 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.331 Min
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.6
      Log Koc:  2.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.678  days   
  Kb Half-Life at pH 7:       2.346  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.159E+001  L/mol-sec
  Ka Half-Life at pH 7:       6.919  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.285 (BCF = 1929)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.818E+005  hours   (4.091E+004 days)
    Half-Life from Model Lake : 1.071E+007  hours   (4.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00471         0.244        1000       
   Water     9.03            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  30.4            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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