Found 13 results

Search term: MF = 'C_{22}H_{22}O_{5}S_{2}'
ChemSpider 2D Image | (3aS,7aS)-2-Methyl-1,3a-bis(phenylsulfonyl)-3,3a,5,6,7,7a-hexahydro-4H-inden-4-one | C22H22O5S2

(3aS,7aS)-2-Methyl-1,3a-bis(phenylsulfonyl)-3,3a,5,6,7,7a-hexahydro-4H-inden-4-one

  • Molecular FormulaC22H22O5S2
  • Average mass430.537 Da
  • Monoisotopic mass430.090851 Da
  • ChemSpider ID8518123

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,7aS)-2-Methyl-1,3a-bis(phenylsulfonyl)-3,3a,5,6,7,7a-hexahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(3aS,7aS)-2-Methyl-1,3a-bis(phenylsulfonyl)-3,3a,5,6,7,7a-hexahydro-4H-inden-4-one [ACD/IUPAC Name]
(3aS,7aS)-2-Méthyl-1,3a-bis(phénylsulfonyl)-3,3a,5,6,7,7a-hexahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, 3,3a,5,6,7,7a-hexahydro-2-methyl-1,3a-bis(phenylsulfonyl)-, (3aS,7aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 449.5±24.2 °C
Index of Refraction: 1.620
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.88
ACD/KOC (pH 5.5): 1177.04
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.88
ACD/KOC (pH 7.4): 1177.04
Polar Surface Area: 102 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 315.7±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  28.3
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -11.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.1567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.0607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2094
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9282
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 13.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  12.4 
   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 = 126.0120 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  4.842E+004
      Log Koc:  4.685 

 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 = 0.963 (BCF = 9.175)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+010  hours   (7.252E+008 days)
    Half-Life from Model Lake : 1.899E+011  hours   (7.911E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.00308         0.447        1000       
   Water     21              1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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