ChemSpider 2D Image | t-octyl mercaptan | C8H18S

t-octyl mercaptan

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID8519

More details:

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

t-octyl mercaptan
141-59-3 [RN]
2,4,4-Trimethyl-2-pentanethiol [ACD/IUPAC Name]
2,4,4-Triméthyl-2-pentanethiol [French] [ACD/IUPAC Name]
2,4,4-Trimethyl-2-pentanthiol [German] [ACD/IUPAC Name]
2,4,4-Trimethylpentane-2-thiol
205-490-1 [EINECS]
2-Pentanethiol, 2,4,4-trimethyl- [ACD/Index Name]
4-01-00-01796 [Beilstein]
K908VW4U2S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1732867 [DBID]
HSDB 6319 [DBID]
UN3023 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.2±8.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 34.6±18.6 °C
Index of Refraction: 1.450
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 321.14
ACD/KOC (pH 5.5): 2167.20
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 321.11
ACD/KOC (pH 7.4): 2166.97
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 174.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74 deg C
    BP  (exp database):  160 deg C
    VP  (exp database):  5.20E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.71
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -0.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3100
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  693 Pa (5.2 mm Hg)
  Log Koa (Koawin est  ): 4.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-009 
       Octanol/air (Koa) model:  3.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-007 
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  2.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7494 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 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 = 2.374 (BCF = 236.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.271  hours
    Half-Life from Model Lake :      115.3  hours   (4.804 days)

 Removal In Wastewater Treatment:
    Total removal:              89.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    18.63  percent
    Total to Air:               71.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            7.39         1000       
   Water     20.5            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  4.72            8.1e+003     0          
     Persistence Time: 384 hr

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