ChemSpider 2D Image | 2,2,4,4-Tetramethyl-1-pentanethiol | C9H20S

2,2,4,4-Tetramethyl-1-pentanethiol

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID95670

More details:

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

1-Pentanethiol, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-Tetramethyl-1-pentanethiol [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-1-pentanethiol [French] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-1-pentanthiol [German] [ACD/IUPAC Name]
2,2,4,4-tetramethylpentane-1-thiol
25360-10-5 [RN]
879545-66-1 [RN]
MFCD00022091

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 173.7±8.0 °C at 760 mmHg
    Vapour Pressure: 1.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.3±3.0 kJ/mol
    Flash Point: 47.6±18.6 °C
    Index of Refraction: 1.452
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 679.52
    ACD/KOC (pH 5.5): 3705.89
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 679.04
    ACD/KOC (pH 7.4): 3703.25
    Polar Surface Area: 39 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 26.1±3.0 dyne/cm
    Molar Volume: 191.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.13
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-002  atm-m3/mole
   Group Method:   4.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3034
   Biowin2 (Non-Linear Model)     :   0.0621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4713
   Biowin6 (MITI Non-Linear Model):   0.4138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1783
 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):  152 Pa (1.14 mm Hg)
  Log Koa (Koawin est  ): 4.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-008 
       Octanol/air (Koa) model:  7.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-007 
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  5.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7102 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781.2
      Log Koc:  2.893 

 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 = 2.752 (BCF = 564.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.308  hours
    Half-Life from Model Lake :      120.4  hours   (5.018 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.27  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    34.49  percent
    Total to Air:               61.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            5.87         1000       
   Water     16.9            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 460 hr

    Click to predict properties on the Chemicalize site


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