ChemSpider 2D Image | 2,2,4,4-Tetramethyl-3-pentanethiol | C9H20S

2,2,4,4-Tetramethyl-3-pentanethiol

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID126604

More details:

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

2,2,4,4-Tetramethyl-3-pentanethiol [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-pentanethiol [French] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-pentanthiol [German] [ACD/IUPAC Name]
3-Pentanethiol, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-TETRAMETHYLPENTANE-3-THIOL
3-PENTANETHIOL,2,2,4,4-TETRAMETHYL-
3-Pentanethiol-2,2,4,4-tetramethyl-
57602-97-8 [RN]
MFCD21607700

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

Density: 0.8±0.1 g/cm3
Boiling Point: 165.8±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 43.2±18.6 °C
Index of Refraction: 1.450
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.16
ACD/KOC (pH 5.5): 3374.49
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.03
ACD/KOC (pH 7.4): 3373.75
Polar Surface Area: 39 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 191.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.7
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.587 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.397
      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)    :   0.3222
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4757
 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):  281 Pa (2.11 mm Hg)
  Log Koa (Koawin est  ): 4.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  6.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-007 
       Mackay model           :  8.53E-007 
       Octanol/air (Koa) model:  4.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3969 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.2
      Log Koc:  2.833 

 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 = 2.695 (BCF = 495.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      120.6  hours   (5.024 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    33.11  percent
    Total to Air:               59.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.776           4.55         1000       
   Water     14.2            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  8.66            8.1e+003     0          
     Persistence Time: 551 hr

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