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ChemSpider 2D Image | 2-(4-Methyl-1-piperazinyl)ethanethiol | C7H16N2S

2-(4-Methyl-1-piperazinyl)ethanethiol

  • Molecular FormulaC7H16N2S
  • Average mass160.280 Da
  • Monoisotopic mass160.103424 Da
  • ChemSpider ID8520320

More details:

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

1-Piperazineethanethiol, 4-methyl- [ACD/Index Name]
2-(4-Methyl-1-piperazinyl)ethanethiol [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)éthanethiol [French] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)ethanthiol [German] [ACD/IUPAC Name]
2-(4-Methyl-N-piperazinyl)ethanethiol
2-(4-methylpiperazin-1-yl)ethane-1-thiol
2-(4-methylpiperazin-1-yl)ethanethiol
2-(4-methylpiperazin-1-yl)ethylthio
2-(4-methylpiperazinyl)ethane-1-thiol
5842-12-6 [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 233.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 95.3±23.2 °C
    Index of Refraction: 1.505
    Molar Refractivity: 47.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): -1.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.21
    Polar Surface Area: 45 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 160.2±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0379  (Modified Grain method)
    Subcooled liquid VP: 0.0576 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.199e+005
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   4.99E-010  atm-m3/mole
   Group Method:   3.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2607
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.1239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8213
 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):  7.68 Pa (0.0576 mm Hg)
  Log Koa (Koawin est  ): 7.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-007 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-005 
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.1457 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.1
      Log Koc:  2.444 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.91E+007  hours   (7.96E+005 days)
    Half-Life from Model Lake : 2.084E+008  hours   (8.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000535        1.13         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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