ChemSpider 2D Image | (2-Phenylthiazol-4-yl)methanamine | C10H10N2S

(2-Phenylthiazol-4-yl)methanamine

  • Molecular FormulaC10H10N2S
  • Average mass190.265 Da
  • Monoisotopic mass190.056473 Da
  • ChemSpider ID643647

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

(2-Phenyl-1,3-thiazol-4-yl)methylamine
(2-Phenylthiazol-4-yl)methanamine
1-(2-Phenyl-1,3-thiazol-4-yl)methanamin [German] [ACD/IUPAC Name]
1-(2-Phenyl-1,3-thiazol-4-yl)methanamine [ACD/IUPAC Name]
1-(2-Phényl-1,3-thiazol-4-yl)méthanamine [French] [ACD/IUPAC Name]
165736-03-8 [RN]
4-Thiazolemethanamine, 2-phenyl- [ACD/Index Name]
(2-phenyl-1,3-thiazol-4-yl)methanamine
[165736-03-8] [RN]
[4-(Aminomethyl)-1,3-thiazol-2-yl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005991 [DBID]
MFCD02682055 [DBID]
MFCD08062597 [DBID]
SDCCGMLS-0066003.P001 [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: 353.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.4±25.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.84
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 6.00
    ACD/KOC (pH 7.4): 104.07
    Polar Surface Area: 67 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 157.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  2.733e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3752.5 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 :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9389
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8252  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6516
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 10.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  0.00543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5588 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7967
      Log Koc:  3.901 

 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 = 0.437 (BCF = 2.738)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+007  hours   (1.007E+006 days)
    Half-Life from Model Lake : 2.638E+008  hours   (1.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000703        7.22         1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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