ChemSpider 2D Image | 2-((1-Methyl-1H-imidazol-2-yl)thio)ethanamine | C6H11N3S

2-((1-Methyl-1H-imidazol-2-yl)thio)ethanamine

  • Molecular FormulaC6H11N3S
  • Average mass157.237 Da
  • Monoisotopic mass157.067368 Da
  • ChemSpider ID4143852

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

142313-55-1 [RN]
2-((1-Methyl-1H-imidazol-2-yl)thio)ethanamine
2-(1-Methyl-1H-imidazol-2-ylsulfanyl)-ethylamine
2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[(1-Méthyl-1H-imidazol-2-yl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine
Ethanamine, 2-[(1-methyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
[142313-55-1] [RN]
{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08766635 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 307.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.8±28.4 °C
    Index of Refraction: 1.617
    Molar Refractivity: 44.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): -2.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.41
    Polar Surface Area: 69 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 126.4±7.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    Subcooled liquid VP: 0.000656 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):  1.584e+005
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.713e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.8683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7949
 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):  0.0875 Pa (0.000656 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.7808 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+006  hours   (9.589E+004 days)
    Half-Life from Model Lake : 2.511E+007  hours   (1.046E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00693         1.07         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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