ChemSpider 2D Image | 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethanamine | C11H11ClN2S

2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethanamine

  • Molecular FormulaC11H11ClN2S
  • Average mass238.736 Da
  • Monoisotopic mass238.033142 Da
  • ChemSpider ID1234728

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine
2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethanamine [ACD/IUPAC Name]
2-[4-(4-Chlorophényl)-1,3-thiazol-2-yl]éthanamine [French] [ACD/IUPAC Name]
2-[4-(4-Chlorphenyl)-1,3-thiazol-2-yl]ethanamin [German] [ACD/IUPAC Name]
2-Thiazoleethanamine, 4-(4-chlorophenyl)- [ACD/Index Name]
641993-24-0 [RN]
{2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl}amine dihydrochloride
2-(4-(4-chlorophenyl)thiazol-2-yl)ethanamine
2-(4-(4-chlorophenyl)thiazol-2-yl)ethanamine hydrochloride
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08321075 [DBID]
MFCD05221116 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 383.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.9±23.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 3.12
    ACD/KOC (pH 7.4): 37.12
    Polar Surface Area: 67 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 185.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-006  (Modified Grain method)
    Subcooled liquid VP: 4.77E-005 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):  1631
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.3296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0762
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0382
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0050 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.38E+004
      Log Koc:  4.377 

 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 = 1.312 (BCF = 20.5)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+007  hours   (1.146E+006 days)
    Half-Life from Model Lake :     3E+008  hours   (1.25E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000271        7.13         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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