ChemSpider 2D Image | 3-Mercapto-3-methylbutyl acetate | C7H14O2S

3-Mercapto-3-methylbutyl acetate

  • Molecular FormulaC7H14O2S
  • Average mass162.250 Da
  • Monoisotopic mass162.071457 Da
  • ChemSpider ID4925940

More details:

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

1-Butanol, 3-mercapto-3-methyl-, acetate [ACD/Index Name]
2073350 [Beilstein]
3-Mercapto-3-methyl-1-butyl acetate [ACD/IUPAC Name]
3-Mercapto-3-methylbutyl acetate [ACD/IUPAC Name]
3-Methyl-3-sulfanylbutyl acetate [ACD/IUPAC Name]
3-Methyl-3-sulfanylbutyl-acetat [German] [ACD/IUPAC Name]
50746-09-3 [RN]
Acétate de 3-méthyl-3-sulfanylbutyle [French] [ACD/IUPAC Name]
Acetic acid, 3-mercapto-3-methylbutyl ester
SHX1&1&2OV1 [WLN]
More...

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

8A69461ME8 [DBID]
UNII:8A69461ME8 [DBID]
UNII-8A69461ME8 [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: 209.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 85.4±10.5 °C
Index of Refraction: 1.458
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.99
ACD/KOC (pH 5.5): 387.54
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.99
ACD/KOC (pH 7.4): 387.44
Polar Surface Area: 65 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 161.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.357  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  937
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7409
   Biowin6 (MITI Non-Linear Model):   0.8326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4870
 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):  43.6 Pa (0.327 mm Hg)
  Log Koa (Koawin est  ): 5.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-008 
       Octanol/air (Koa) model:  4.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-006 
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  3.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1279 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.02
      Log Koc:  1.663 

 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 = 0.971 (BCF = 9.354)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.94  hours   (1.664 days)
    Half-Life from Model Lake :      542.5  hours   (22.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.852           7.11         1000       
   Water     29.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 408 hr

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