ChemSpider 2D Image | (2-Benzylthiazol-4-yl)methanamine | C11H12N2S

(2-Benzylthiazol-4-yl)methanamine

  • Molecular FormulaC11H12N2S
  • Average mass204.291 Da
  • Monoisotopic mass204.072113 Da
  • ChemSpider ID20488142

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

(2-Benzylthiazol-4-yl)methanamine
1-(2-Benzyl-1,3-thiazol-4-yl)methanamin [German] [ACD/IUPAC Name]
1-(2-Benzyl-1,3-thiazol-4-yl)methanamine [ACD/IUPAC Name]
1-(2-Benzyl-1,3-thiazol-4-yl)méthanamine [French] [ACD/IUPAC Name]
4-Thiazolemethanamine, 2-(phenylmethyl)- [ACD/Index Name]
608515-43-1 [RN]
C-(2-BENZYL-THIAZOL-4-YL)-METHYLAMINE
(2-benzyl-1,3-thiazol-4-yl)methanamine
(2-benzyl-1,3-thiazol-4-yl)methylamine
(2-Benzyl-thiazol-4-yl)methylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 362.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.9±24.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.08
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 5.45
    ACD/KOC (pH 7.4): 90.65
    Polar Surface Area: 67 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 171.5±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) =  1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  335.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  121.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.18E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000292 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):  8832
           log Kow used: 1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1170 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.87E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.678E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.97  (KowWin est)
      Log Kaw used:  -8.801  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.771
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9869
       Biowin2 (Non-Linear Model)     :   0.9732
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7193  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0756
       Biowin6 (MITI Non-Linear Model):   0.0397
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5299
     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):  0.0389 Pa (0.000292 mm Hg)
      Log Koa (Koawin est  ): 10.771
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.71E-005 
           Octanol/air (Koa) model:  0.0145 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00278 
           Mackay model           :  0.00613 
           Octanol/air (Koa) model:  0.537 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.7035 E-12 cm3/molecule-sec
          Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.233 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00445 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.439E+004
          Log Koc:  4.158 
    
     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 = 0.816 (BCF = 6.54)
           log Kow used: 1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.162E+007  hours   (9.01E+005 days)
        Half-Life from Model Lake : 2.359E+008  hours   (9.829E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.22  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       0.000376        6.47         1000       
       Water     23.6            900          1000       
       Soil      76.3            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 1.4e+003 hr
    
    
    
    
                        

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