ChemSpider 2D Image | Diethylcysteamine | C6H15NS

Diethylcysteamine

  • Molecular FormulaC6H15NS
  • Average mass133.255 Da
  • Monoisotopic mass133.092514 Da
  • ChemSpider ID15224

More details:






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

100-38-9 [RN]
2-(Diethylamino)ethanethiol [ACD/IUPAC Name]
2-(Diéthylamino)éthanethiol [French] [ACD/IUPAC Name]
2-(Diethylamino)ethanthiol [German] [ACD/IUPAC Name]
202-846-8 [EINECS]
2-Diethylaminoethanethiol
2-Diethylaminoethyl mercaptan
Diethylcysteamine
Ethanethiol, 2- (diethylamino)-
Ethanethiol, 2-(diethylamino)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018773 [DBID]
AIDS-018773 [DBID]
BRN 0773677 [DBID]
NSC 49193 [DBID]
NSC49193 [DBID]
TF6S7Q84YD [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      970 (estimated with error: 89) NIST Spectra mainlib_235105, replib_52538, replib_273416
    • Retention Index (Normal Alkane):

      976 (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: 100389; 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.; Kuznetsova, T.A.; Radilov, A.S.; Pshenichnaya, G.V., Investigation of Products of Transformation of Phosphororganic Toxic Substances with Gas Chromatography - Mass Spectrometry, Rus. Khim. Zh. (Rus.), 56(6), 2002, 82-91, In original 82-91., 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: 100389; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100389; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      979 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100389; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100389; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 161.6±23.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 51.5±22.6 °C
Index of Refraction: 1.469
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 42 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 148.9±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.194e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14468 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 :   3.03E-006  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.388E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.2485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4294
   Biowin6 (MITI Non-Linear Model):   0.4003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2940
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 5.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  5.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  4.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8518 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.7
      Log Koc:  2.296 

 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 = 0.421 (BCF = 2.635)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        440  hours   (18.33 days)
    Half-Life from Model Lake :       4897  hours   (204.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.89         1000       
   Water     42.6            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 647 hr




                    

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