ChemSpider 2D Image | [4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone | C17H15Cl2N3OS2

[4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone

  • Molecular FormulaC17H15Cl2N3OS2
  • Average mass412.357 Da
  • Monoisotopic mass411.003357 Da
  • ChemSpider ID5894529

More details:

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

[4-(5-Chlor-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl](5-chlor-2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone [ACD/IUPAC Name]
[4-(5-Chloro-4-méthyl-1,3-benzothiazol-2-yl)-1-pipérazinyl](5-chloro-2-thiényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(5-chloro-4-methyl-2-benzothiazolyl)-1-piperazinyl](5-chloro-2-thienyl)- [ACD/Index Name]
(4-(5-chloro-4-methylbenzo[d]thiazol-2-yl)piperazin-1-yl)(5-chlorothiophen-2-yl)methanone

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

ZINC05240049 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 590.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 555.52
ACD/KOC (pH 5.5): 2865.08
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 821.99
ACD/KOC (pH 7.4): 4239.38
Polar Surface Area: 93 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 276.3±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  0.1305
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2460
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3072
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8447
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 19.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  3.87E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0121 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.091E+005
      Log Koc:  5.320 

 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 = 3.171 (BCF = 1484)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.162E+012  hours   (2.984E+011 days)
    Half-Life from Model Lake : 7.813E+013  hours   (3.255E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       1.4e-007        2.23         1000       
   Water     2.85            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  14.8            3.89e+004    0          
     Persistence Time: 9.55e+003 hr

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