3-(2-Chlorophenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide

Molecular FormulaC₂₂H₁₈ClN₃O₂S
Average mass423.915 Da
Monoisotopic mass423.080811 Da
ChemSpider ID897038

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Names and Synonyms
Database ID(s)

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

3-(2-Chlorophenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]

3-(2-Chlorophényl)-5-méthyl-N-[5-méthyl-4-(4-méthylphényl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]

3-(2-Chlorphenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]

4-isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-[(2Z)-5-methyl-4-(4-methylphenyl)-2(3H)-thiazolylidene]-

4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-2-thiazolyl]- [ACD/Index Name]

[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-[5-methyl-4-(4-methylphenyl)(1,3-thiazol-2-yl)]carboxamide

3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (5-methyl-4-p-tolyl-3H-thiazol-2-ylidene)-amide

3-(2-chlorophenyl)-5-methyl-N-(5-methyl-4-(p-tolyl)thiazol-2-yl)isoxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[(2Z)-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-isoxazolecarboxamide

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

AF-399/40713795 [DBID]

CDS1_001729 [DBID]

ChemDiv1_008129 [DBID]

DivK1c_002769 [DBID]

ZINC00719432 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	116.2±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.34
ACD/LogD (pH 5.5):	4.67
ACD/BCF (pH 5.5):	1624.48
ACD/KOC (pH 5.5):	5123.82
ACD/LogD (pH 7.4):	3.35
ACD/BCF (pH 7.4):	76.64
ACD/KOC (pH 7.4):	241.72
Polar Surface Area:	96 Å²
Polarizability:	46.1±0.5 10^-24cm³
Surface Tension:	55.2±3.0 dyne/cm
Molar Volume:	318.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-011 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):  0.006283
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -14.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.3535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7770  (months      )
   Biowin4 (Primary Survey Model) :   3.0706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2261
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0128
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 21.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  3.45E+008 
   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 =  16.0494 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.138E+006
      Log Koc:  6.056 

 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 = 4.294 (BCF = 1.969e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+013  hours   (9.353E+011 days)
    Half-Life from Model Lake : 2.449E+014  hours   (1.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       1.29e-005       16           1000       
   Water     1.6             1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

Click to predict properties on the Chemicalize site

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3-(2-Chlorophenyl)-5-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide

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