ChemSpider 2D Image | 2-Pyridinol, 1-acetyl-3,6-bis(tert-butylthio)-1,2,3,6-tetrahydro-4-methyl-, acetate (ester) | C18H31NO3S2

2-Pyridinol, 1-acetyl-3,6-bis(tert-butylthio)-1,2,3,6-tetrahydro-4-methyl-, acetate (ester)

  • Molecular FormulaC18H31NO3S2
  • Average mass373.574 Da
  • Monoisotopic mass373.174530 Da
  • ChemSpider ID491242

More details:

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

1-Acetyl-4-methyl-3,6-bis[(2-methyl-2-propanyl)sulfanyl]-1,2,3,6-tetrahydro-2-pyridinyl acetate [ACD/IUPAC Name]
1-Acetyl-4-methyl-3,6-bis[(2-methyl-2-propanyl)sulfanyl]-1,2,3,6-tetrahydro-2-pyridinyl-acetat [German] [ACD/IUPAC Name]
2-Pyridinol, 1-acetyl-3,6-bis(tert-butylthio)-1,2,3,6-tetrahydro-4-methyl-, acetate (ester)
Acétate de 1-acétyl-4-méthyl-3,6-bis[(2-méthyl-2-propanyl)sulfanyl]-1,2,3,6-tétrahydro-2-pyridinyle [French] [ACD/IUPAC Name]
Ethanone, 1-[2-(acetyloxy)-3,6-bis[(1,1-dimethylethyl)thio]-3,6-dihydro-4-methyl-1(2H)-pyridinyl]- [ACD/Index Name]
1-Acetyl-2-acetoxy-4-methyl-3,6-di-t-butylmercapto-1,2,3,6-tetrahydropyridine
1-Acetyl-3,6-bis(tert-butylsulfanyl)-4-methyl-1,2,3,6-tetrahydro-2-pyridinyl acetate
2-ACETOXY-1-ACETYL-3,6-DI-TERT-BUTYLMERCAPTO-4-METHYL-1,2,3,6-TETRAHYDRO-PYRIDINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 937.29
ACD/KOC (pH 5.5): 4665.16
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 937.29
ACD/KOC (pH 7.4): 4665.16
Polar Surface Area: 97 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 336.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1.794
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.7366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   3.4363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8997
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8909 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8905
      Log Koc:  3.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.361 (BCF = 229.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+006  hours   (4.448E+004 days)
    Half-Life from Model Lake : 1.165E+007  hours   (4.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00521         0.425        1000       
   Water     10.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  3.04            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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