ChemSpider 2D Image | (2S,4S,6S)-4-Hexyl-2-(2-methyl-2-propanyl)-6-[3-(phenylsulfanyl)propyl]-1,3-dioxane | C23H38O2S

(2S,4S,6S)-4-Hexyl-2-(2-methyl-2-propanyl)-6-[3-(phenylsulfanyl)propyl]-1,3-dioxane

  • Molecular FormulaC23H38O2S
  • Average mass378.612 Da
  • Monoisotopic mass378.259247 Da
  • ChemSpider ID8866429

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4S,6S)-4-Hexyl-2-(2-methyl-2-propanyl)-6-[3-(phenylsulfanyl)propyl]-1,3-dioxan [German] [ACD/IUPAC Name]
(2S,4S,6S)-4-Hexyl-2-(2-methyl-2-propanyl)-6-[3-(phenylsulfanyl)propyl]-1,3-dioxane [ACD/IUPAC Name]
(2S,4S,6S)-4-Hexyl-2-(2-méthyl-2-propanyl)-6-[3-(phénylsulfanyl)propyl]-1,3-dioxane [French] [ACD/IUPAC Name]
1,3-Dioxane, 2-(1,1-dimethylethyl)-4-hexyl-6-[3-(phenylthio)propyl]-, (2S,4S,6S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 468.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 237.3±21.8 °C
Index of Refraction: 1.521
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 373444.47
ACD/KOC (pH 5.5): 338978.66
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 373444.47
ACD/KOC (pH 7.4): 338978.66
Polar Surface Area: 44 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 377.5±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  0.0006134
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -3.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0748
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7816 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.421E+004
      Log Koc:  4.734 

 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 = 1.943 (BCF = 87.7)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      455.9  hours   (18.99 days)
    Half-Life from Model Lake :       5136  hours   (214 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0452          3.3          1000       
   Water     1.9             900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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