ChemSpider 2D Image | 2-Chloro-N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]benzamide | C18H15ClN2O2S

2-Chloro-N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]benzamide

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID857123

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

2-Chlor-N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[5-(4-méthoxybenzyl)-1,3-thiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[5-[(4-methoxyphenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
(2-chlorophenyl)-N-{5-[(4-methoxyphenyl)methyl](1,3-thiazol-2-yl)}carboxamide
2-chloro-N-(5-(4-methoxybenzyl)thiazol-2-yl)benzamide
2-Chloro-N-[5-(4-methoxy-benzyl)-thiazol-2-yl]-benzamide
2-chloro-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]benzamide
2-chloro-N-{5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl}benzamide
304677-31-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0026417.P001 [DBID]
CBMicro_026463 [DBID]
ZINC00641009 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2243.44
    ACD/KOC (pH 5.5): 8626.83
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 627.55
    ACD/KOC (pH 7.4): 2413.17
    Polar Surface Area: 79 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 266.4±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-011  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  0.1262
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0163
 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):  7.21E-007 Pa (5.41E-009 mm Hg)
  Log Koa (Koawin est  ): 18.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16 
       Octanol/air (Koa) model:  4.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0325 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+004
      Log Koc:  4.199 

 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 = 3.481 (BCF = 3030)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.272E+011  hours   (1.363E+010 days)
    Half-Life from Model Lake : 3.569E+012  hours   (1.487E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       2.72e-006       8.27         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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