ChemSpider 2D Image | acalycixeniolide H | C21H30O5

acalycixeniolide H

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID8151497
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-2-Méthyl-5-[(1aS,3aS,4S,7aR,10aS)-1a-méthyl-8-méthylène-5-oxododécahydrooxiréno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-penténoate de méthyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(1aS,3aS,4S,7aR,10aS)-dodecahydro-1a-methyl-8-methylene-5-oxooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-, methyl ester, (2E)- [ACD/Index Name]
acalycixeniolide H
Methyl (2E)-2-methyl-5-[(1aS,3aS,4S,7aR,10aS)-1a-methyl-8-methylene-5-oxododecahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-pentenoate [ACD/IUPAC Name]
Methyl-(2E)-2-methyl-5-[(1aS,3aS,4S,7aR,10aS)-1a-methyl-8-methylen-5-oxododecahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-pentenoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 216.5±28.8 °C
Index of Refraction: 1.522
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.00
ACD/KOC (pH 5.5): 1711.89
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.00
ACD/KOC (pH 7.4): 1711.89
Polar Surface Area: 65 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 320.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.45E-007 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):  1.536
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8986 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3921
   Biowin2 (Non-Linear Model)     :   0.7043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6574
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2613
 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):  5.93E-005 Pa (4.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5142 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2040
      Log Koc:  3.310 

 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 = 2.483 (BCF = 304)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+005  hours   (1.028E+004 days)
    Half-Life from Model Lake :  2.69E+006  hours   (1.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0366          1.4          1000       
   Water     14.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  4.62            8.1e+003     0          
     Persistence Time: 1.32e+003 hr


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