3-METHYL-2-THIABUTANE

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties

Retention Index (Normal Alkane):

665 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1551219; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri

677.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 1551219; Active phase: SE-30; Substrate: Chromosorb P; Data type: Normal alkane RI; Authors: Holloway, C.J.; Tegtmeier, F.; Brunner, G.; Trautschold, I., Gas Chromatographic Method for the Quantitative Assay of Alkane Thiol S-Methyltransferase, J. Chromatogr., 202, 1980, 423-429.) NIST Spectra nist ri

675 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1551219; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Du, X., Molecular structure index method for predicting Kovats retention index of sulfides, J. Shenzhen Univ. (Sci. & Engineering), 22(1), 2005, 70-74., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1551219; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Liu, L.; Cao, C.-Z.; Xie, B.; Zou, L.-K., Research of QSSR on chromatography retention index of sulfides and mercaptans, Journal of Hunan University of Science and Technology, 20(4), 2005, 74-80.) NIST Spectra nist ri

676 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 1551219; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	82.5±8.0 °C at 760 mmHg
Vapour Pressure:	87.4±0.1 mmHg at 25°C
Enthalpy of Vaporization:	30.7±0.0 kJ/mol
Flash Point:	-14.5±10.8 °C
Index of Refraction:	1.437
Molar Refractivity:	28.5±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.77
ACD/LogD (pH 5.5):	1.97
ACD/BCF (pH 5.5):	18.55
ACD/KOC (pH 5.5):	281.46
ACD/LogD (pH 7.4):	1.97
ACD/BCF (pH 7.4):	18.55
ACD/KOC (pH 7.4):	281.46
Polar Surface Area:	25 Å²
Polarizability:	11.3±0.5 10^-24cm³
Surface Tension:	23.3±3.0 dyne/cm
Molar Volume:	108.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  71.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101.5 deg C
    BP  (exp database):  84.8 deg C
    VP  (exp database):  8.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3417
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4099.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -1.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3944
   Biowin6 (MITI Non-Linear Model):   0.4702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5565
     BioHC Half-Life (days)     :   3.6017

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E+004 Pa (80 mm Hg)
  Log Koa (Koawin est  ): 3.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-010 
       Octanol/air (Koa) model:  2.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-008 
       Mackay model           :  2.25E-008 
       Octanol/air (Koa) model:  2.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2274 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.63E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.707 (BCF = 5.098)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.372  hours
    Half-Life from Model Lake :      94.59  hours   (3.941 days)

 Removal In Wastewater Treatment:
    Total removal:              37.36  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               35.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.87            14.1         1000       
   Water     53.2            360          1000       
   Soil      36.8            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 129 hr

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More details:

Experimental Melting Point:

Experimental Boiling Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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