ChemSpider 2D Image | 4-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-methyl-1-(3-methylphenyl)piperazine | C16H20ClN3S

4-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-methyl-1-(3-methylphenyl)piperazine

  • Molecular FormulaC16H20ClN3S
  • Average mass321.868 Da
  • Monoisotopic mass321.106659 Da
  • ChemSpider ID2974715

More details:

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

4-[(2-Chlor-1,3-thiazol-5-yl)methyl]-2-methyl-1-(3-methylphenyl)piperazin [German] [ACD/IUPAC Name]
4-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-methyl-1-(3-methylphenyl)piperazine [ACD/IUPAC Name]
4-[(2-Chloro-1,3-thiazol-5-yl)méthyl]-2-méthyl-1-(3-méthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 4-[(2-chloro-5-thiazolyl)methyl]-2-methyl-1-(3-methylphenyl)- [ACD/Index Name]
865660-20-4 [RN]
MFCD04125317 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 27.11
    ACD/KOC (pH 5.5): 216.42
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 165.93
    ACD/KOC (pH 7.4): 1324.81
    Polar Surface Area: 48 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 262.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  62.31
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.680E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0560
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5735  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3100
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9723
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 13.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.2332 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.391 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.012E+004
      Log Koc:  4.603 

 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 = 2.162 (BCF = 145.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.777E+008  hours   (2.824E+007 days)
    Half-Life from Model Lake : 7.393E+009  hours   (3.08E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       3.44e-006       0.78         1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

    Click to predict properties on the Chemicalize site


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