ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide | C25H23ClN2O3S

N-(3-Chloro-4-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

  • Molecular FormulaC25H23ClN2O3S
  • Average mass466.980 Da
  • Monoisotopic mass466.111786 Da
  • ChemSpider ID4243612

More details:

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

Benzamide, N-(3-chloro-4-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-2-thiazolidinyl]- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-4-[4-oxo-3-(2-phényléthyl)-1,3-thiazolidin-2-yl]benzamide [French] [ACD/IUPAC Name]
N-(3-chloro-4-methoxyphenyl){4-[4-oxo-3-(2-phenylethyl)(1,3-thiazolidin-2-yl)]phenyl}carboxamide
N-(3-Chloro-4-methoxy-phenyl)-4-(4-oxo-3-phenethyl-thiazolidin-2-yl)-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 130.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6639.51
ACD/KOC (pH 5.5): 18944.22
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6639.36
ACD/KOC (pH 7.4): 18943.79
Polar Surface Area: 84 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 353.0±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  0.07403
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.964E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0778
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7412  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7132
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 17.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2093 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.621E+005
      Log Koc:  5.210 

 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 = 3.083 (BCF = 1212)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+011  hours   (4.321E+009 days)
    Half-Life from Model Lake : 1.131E+012  hours   (4.714E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0132          3.08         1000       
   Water     3.89            4.32e+003    1000       
   Soil      80.6            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 6.82e+003 hr

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