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Search term: MF = 'C_{19}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | 2-(4-Chlorobenzyl)-N-(2-methoxybenzyl)-1,3-thiazole-4-carboxamide | C19H17ClN2O2S

2-(4-Chlorobenzyl)-N-(2-methoxybenzyl)-1,3-thiazole-4-carboxamide

  • Molecular FormulaC19H17ClN2O2S
  • Average mass372.868 Da
  • Monoisotopic mass372.069916 Da
  • ChemSpider ID1214664

More details:

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

2-(4-Chlorbenzyl)-N-(2-methoxybenzyl)-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-N-(2-methoxybenzyl)-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-N-(2-méthoxybenzyl)-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
4-Thiazolecarboxamide, 2-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-chlorobenzyl)-N-o-anisyl-thiazole-4-carboxamide
2-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
478030-54-5 [RN]
MFCD02186738 [MDL number]

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

Bionet1_004449 [DBID]
MLS000327195 [DBID]
SMR000179795 [DBID]
ZINC01384054 [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: 601.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.8±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 686.52
    ACD/KOC (pH 5.5): 3733.15
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 686.53
    ACD/KOC (pH 7.4): 3733.19
    Polar Surface Area: 79 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 288.5±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.08436
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7843
   Biowin2 (Non-Linear Model)     :   0.7712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1061
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0236
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 18.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  1.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6817 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.235 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    :  1.311E+005
      Log Koc:  5.118 

 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 = 3.562 (BCF = 3647)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+012  hours   (4.322E+010 days)
    Half-Life from Model Lake : 1.132E+013  hours   (4.715E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       1.7e-006        6.47         1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

    Click to predict properties on the Chemicalize site


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