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Search term: MF = 'C_{22}H_{30}O_{6}S'
ChemSpider 2D Image | [(3aR,4aS,5S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-2-oxododecahydroazuleno[6,5-b]furan-3-yl]methyl 4-methylbenzenesulfonate | C22H30O6S

[(3aR,4aS,5S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-2-oxododecahydroazuleno[6,5-b]furan-3-yl]methyl 4-methylbenzenesulfonate

  • Molecular FormulaC22H30O6S
  • Average mass422.535 Da
  • Monoisotopic mass422.176300 Da
  • ChemSpider ID8427160

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

[(3aR,4aS,5S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-2-oxododecahydroazuleno[6,5-b]furan-3-yl]methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
[(3aR,4aS,5S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-2-oxododecahydroazuleno[6,5-b]furan-3-yl]methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de [(3aR,4aS,5S,7aS,8R,9aS)-5-hydroxy-4a,8-diméthyl-2-oxododécahydroazuléno[6,5-b]furan-3-yl]méthyle [French] [ACD/IUPAC Name]
Azuleno[6,5-b]furan-2(3H)-one, decahydro-5-hydroxy-4a,8-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (3aR,4aS,5S,7aS,8R,9aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.6±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.41
ACD/KOC (pH 5.5): 575.79
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.41
ACD/KOC (pH 7.4): 575.79
Polar Surface Area: 98 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 341.8±3.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  17.52
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.7427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3235
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 13.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  8.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8560 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.363E+004
      Log Koc:  4.134 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.048E+009  hours   (2.52E+008 days)
    Half-Life from Model Lake : 6.598E+010  hours   (2.749E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.228           10.3         1000       
   Water     19.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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