ChemSpider 2D Image | Isodonal | C22H28O7

Isodonal

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID10259108

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,1'S,2S,6R,6'S,7'S,9'S)-6-Formyl-7'-hydroxy-5,5-dimethyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-2-yl acetate [ACD/IUPAC Name]
16964-56-0 [RN]
Isodonal
[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 606.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±6.0 kJ/mol
    Flash Point: 210.5±25.0 °C
    Index of Refraction: 1.561
    Molar Refractivity: 100.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.96
    ACD/KOC (pH 5.5): 367.86
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.96
    ACD/KOC (pH 7.4): 367.86
    Polar Surface Area: 107 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 311.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-011 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):  752
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.422E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -15.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.5657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2639
   Biowin6 (MITI Non-Linear Model):   0.8976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7480
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  1.29E+004 
   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 = 106.9763 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  16.85
      Log Koc:  1.227 

 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 = 0.285 (BCF = 1.926)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+014  hours   (5.544E+012 days)
    Half-Life from Model Lake : 1.451E+015  hours   (6.048E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.49e-006       2.18         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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