ChemSpider 2D Image | diisopropylaminoethylthiol | C8H19NS

diisopropylaminoethylthiol

  • Molecular FormulaC8H19NS
  • Average mass161.308 Da
  • Monoisotopic mass161.123825 Da
  • ChemSpider ID99728

More details:

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

2-(Diisopropylamino)ethanethiol [ACD/IUPAC Name]
2-(Diisopropylamino)éthanethiol [French] [ACD/IUPAC Name]
2-(Diisopropylamino)ethanthiol [German] [ACD/IUPAC Name]
2-(dipropan-2-ylamino)ethanethiol
5842-07-9 [RN]
DIISOPROPYLAMINOETHANETHIOL
diisopropylaminoethylthiol
Ethanethiol, 2-[bis(1-methylethyl)amino]- [ACD/Index Name]
2-(diisopropylamino)ethane-1-thiol
2-(DIISOPROPYLAMINO)-ETHANETHIOL
More...

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

09.07.5842 [DBID]
BRN 0969233 [DBID]
NSC522909 [DBID]
USAF A-16784 [DBID]
  • Miscellaneous

    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1041 (estimated with error: 89) NIST Spectra mainlib_226234, replib_230646, replib_273239

    • Retention Index (Normal Alkane):

      1098 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 5842079; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri
      1141.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 5 min; CAS no: 5842079; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohrbaugh, D.K., Characterization of equimolar VX-water reaction product by gas chromatography-mass spectrometry, J. Chromatogr. A, 809, 1998, 131-139.) NIST Spectra nist ri

    • Retention Index (Linear):

      1098 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 5842079; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R.; Visentini, J., Analysis of O-Ethyl S-[2-(Diisopropylamino)ethyl] Methylphosphonothiolate (VX) by Capillary Column Gas Chromatography-Mass Spectrometry, J. Chromatogr., 402, 1987, 221-232., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 5842079; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1113.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 5842079; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1113.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 5842079; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R.; Visentini, J., Analysis of O-Ethyl S-[2-(Diisopropylamino)ethyl] Methylphosphonothiolate (VX) by Capillary Column Gas Chromatography-Mass Spectrometry, J. Chromatogr., 402, 1987, 221-232.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 191.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 69.5±22.6 °C
Index of Refraction: 1.467
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 42 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 182.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.582  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7603
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -3.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1466
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8368
 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):  70.7 Pa (0.53 mm Hg)
  Log Koa (Koawin est  ): 5.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-008 
       Octanol/air (Koa) model:  2.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-006 
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  1.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8979 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.3
      Log Koc:  2.692 

 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 = 1.064 (BCF = 11.59)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.5  hours   (5.856 days)
    Half-Life from Model Lake :       1640  hours   (68.32 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0997          1.66         1000       
   Water     26              900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 854 hr

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