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Search term: 78441-62-0 (Found by approved synonym)
ChemSpider 2D Image | 2-(Dimethylaminomethyl)-4-(2-Aminoethylthiomethyl)Thiazole | C9H17N3S2

2-(Dimethylaminomethyl)-4-(2-Aminoethylthiomethyl)Thiazole

  • Molecular FormulaC9H17N3S2
  • Average mass231.381 Da
  • Monoisotopic mass231.086395 Da
  • ChemSpider ID9152519

More details:

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

2-(((2-((dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethanamine
2-(Dimethylaminomethyl)-4-(2-Aminoethylthiomethyl)Thiazole
2-[({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[({2-[(Diméthylamino)méthyl]-1,3-thiazol-4-yl}méthyl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
2-Thiazolemethanamine, 4-(((2-aminoethyl)thio)methyl)-N,N-dimethyl-
2-Thiazolemethanamine, 4-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl- [ACD/Index Name]
4-(((2-Aminoethyl)thio)methyl)-N,N-dimethylthiazole-2-methylamine
4-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-thiazolemethanamine
78441-62-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 338.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.8±26.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): -3.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 96 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 195.7±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000199 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):  2.793e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0904e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -12.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.1994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0313
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2787
 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):  0.0265 Pa (0.000199 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00407 
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0841 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5007
      Log Koc:  3.700 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+011  hours   (1.101E+010 days)
    Half-Life from Model Lake : 2.883E+012  hours   (1.201E+011 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       4.7e-008        1.96         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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