ChemSpider 2D Image | 4-((3-Methylpiperidin-1-yl)methyl)thiazol-2-amine | C10H17N3S

4-((3-Methylpiperidin-1-yl)methyl)thiazol-2-amine

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID3095921

More details:






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

2-Thiazolamine, 4-[(3-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
4-((3-Methylpiperidin-1-yl)methyl)thiazol-2-amine
4-[(3-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-[(3-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[(3-Méthyl-1-pipéridinyl)méthyl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-[(3-methyl-1-piperidinyl)methyl]-1,3-thiazol-2-ylamine
855715-26-3 [RN]
MFCD06655121 [MDL number]
4-​[(3-​methylpiperidin-​1-​yl)​methyl]​-​1,​3-​thiazol-​2-​amine
4-?[(3-?methyl-?1-?piperidinyl)?methyl]?-2-?Thiazolamine
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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: 335.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.4±20.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.62
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 71.89
    Polar Surface Area: 70 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 180.8±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) =  2.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000227 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):  7603
           log Kow used: 2.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  87029 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.01E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.485E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.00  (KowWin est)
      Log Kaw used:  -10.384  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.384
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2079
       Biowin2 (Non-Linear Model)     :   0.0160
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1465  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1148
       Biowin6 (MITI Non-Linear Model):   0.0081
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1395
     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):  0.0303 Pa (0.000227 mm Hg)
      Log Koa (Koawin est  ): 12.384
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.91E-005 
           Octanol/air (Koa) model:  0.594 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00357 
           Mackay model           :  0.00787 
           Octanol/air (Koa) model:  0.979 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.6820 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.192 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1138
          Log Koc:  3.056 
    
     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 = 0.841 (BCF = 6.94)
           log Kow used: 2.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.427E+008  hours   (3.511E+007 days)
        Half-Life from Model Lake : 9.193E+009  hours   (3.83E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.15  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       9.74e-006       2.38         1000       
       Water     23              900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

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