ChemSpider 2D Image | 3-Chloro-4-ethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide | C18H15ClN2O2S

3-Chloro-4-ethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID948040

More details:

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

3-Chlor-4-ethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-Chloro-4-ethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
3-Chloro-4-éthoxy-N-(4-phényl-1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-4-ethoxy-N-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
benzamide, 3-chloro-4-ethoxy-N-[(2Z)-4-phenyl-2(3H)-thiazolylidene]-
313402-25-4 [RN]
3-Chloro-4-ethoxy-N-(4-phenyl-3H-thiazol-2-ylidene)-benzamide
3-Chloro-4-ethoxy-N-(4-phenyl-thiazol-2-yl)-benzamide
3-chloro-4-ethoxy-N-[(2Z)-4-phenyl-1,3-thiazol-2(3H)-ylidene]benzamide

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

AG-690/12892697 [DBID]
BAS 01046437 [DBID]
EU-0004509 [DBID]
ZINC00847530 [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: 1.651
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2845.13
    ACD/KOC (pH 5.5): 10236.97
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 850.04
    ACD/KOC (pH 7.4): 3058.50
    Polar Surface Area: 79 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 268.8±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):  541.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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 :   3.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -12.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1093  (months      )
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0964
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6503
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  4.17E+005 
   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 =  16.5565 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.752 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    :  1.614E+004
      Log Koc:  4.208 

 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:  3.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+011  hours   (1.191E+010 days)
    Half-Life from Model Lake : 3.118E+012  hours   (1.299E+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       7.37e-006       15.5         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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