Found 10 results

Search term: MF = 'C_{23}H_{24}O_{3}S_{2}'
ChemSpider 2D Image | (2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)-5a,6a-Dimethyl-2,4-bis(phenylsulfanyl)octahydro-2H-1,5,6-trioxadicyclopenta[cd,gh]pentalene | C23H24O3S2

(2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)-5a,6a-Dimethyl-2,4-bis(phenylsulfanyl)octahydro-2H-1,5,6-trioxadicyclopenta[cd,gh]pentalene

  • Molecular FormulaC23H24O3S2
  • Average mass412.565 Da
  • Monoisotopic mass412.116699 Da
  • ChemSpider ID8868375

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)-5a,6a-Dimethyl-2,4-bis(phenylsulfanyl)octahydro-2H-1,5,6-trioxadicyclopenta[cd,gh]pentalen [German] [ACD/IUPAC Name]
(2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)-5a,6a-Dimethyl-2,4-bis(phenylsulfanyl)octahydro-2H-1,5,6-trioxadicyclopenta[cd,gh]pentalene [ACD/IUPAC Name]
(2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)-5a,6a-Diméthyl-2,4-bis(phénylsulfanyl)octahydro-2H-1,5,6-trioxadicyclopenta[cd,gh]pentalène [French] [ACD/IUPAC Name]
2H-1,5,6-Trioxadicyclopenta[cd,gh]pentalene, octahydro-5a,6a-dimethyl-2,4-bis(phenylthio)-, (2R,2aS,3aR,4S,5aR,6aS,6bR,6cS)- [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: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.79
ACD/KOC (pH 5.5): 5241.03
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1102.79
ACD/KOC (pH 7.4): 5241.03
Polar Surface Area: 78 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 305.0±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    Subcooled liquid VP: 4.57E-008 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):  0.0588
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6026
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8812  (months      )
   Biowin4 (Primary Survey Model) :   2.9262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1982
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1645
 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):  6.09E-006 Pa (4.57E-008 mm Hg)
  Log Koa (Koawin est  ): 16.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  1.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.6663 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 3.482 (BCF = 3037)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+010  hours   (5.322E+008 days)
    Half-Life from Model Lake : 1.393E+011  hours   (5.806E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       8.42e-006       1.42         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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