ChemSpider 2D Image | 3-(Acetylthio)hexyl acetate | C10H18O3S

3-(Acetylthio)hexyl acetate

  • Molecular FormulaC10H18O3S
  • Average mass218.313 Da
  • Monoisotopic mass218.097672 Da
  • ChemSpider ID2015739

More details:

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

136954-25-1 [RN]
1VSY3&2OV1 [WLN]
3-(Acetylsulfanyl)hexyl acetate
3-(Acetylsulfanyl)hexyl-acetat [German] [ACD/IUPAC Name]
3-(Acetylthio)hexyl acetate [ACD/IUPAC Name]
4389318 [Beilstein]
Acétate de 3-(acétylsulfanyl)hexyle [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester [ACD/Index Name]
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
3-Acetylmercaptohexyl acetate
More...

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

2951Y254J9 [DBID]
UNII:2951Y254J9 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 290.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 125.5±10.6 °C
Index of Refraction: 1.470
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.97
ACD/KOC (pH 5.5): 933.22
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.97
ACD/KOC (pH 7.4): 933.22
Polar Surface Area: 69 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 208.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0028  (Modified Grain method)
    Subcooled liquid VP: 0.00441 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):  516.3
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1296.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.5856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7073
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.588 Pa (0.00441 mm Hg)
  Log Koa (Koawin est  ): 6.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-006 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000184 
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1581 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.94
      Log Koc:  1.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.953 (BCF = 8.965)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1413  hours   (58.86 days)
    Half-Life from Model Lake : 1.554E+004  hours   (647.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            13.4         1000       
   Water     29.3            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 447 hr

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