ChemSpider 2D Image | 3-(2-Chlorophenyl)-N-[4-(dimethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide | C19H18ClN3O2

3-(2-Chlorophenyl)-N-[4-(dimethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC19H18ClN3O2
  • Average mass355.818 Da
  • Monoisotopic mass355.108765 Da
  • ChemSpider ID976385

More details:

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

3-(2-Chlorophenyl)-N-[4-(dimethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-[4-(diméthylamino)phényl]-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-[4-(dimethylamino)phenyl]-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-N-[4-(dimethylamino)phenyl]-5-methyl- [ACD/Index Name]
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (4-dimethylamino-phenyl)-amide
349133-59-1 [RN]
MFCD02006505 [MDL number]
MS-8085
N-(4-(DIMETHYLAMINO)PHENYL)(3-(2-CHLOROPHENYL)-5-METHYLISOXAZOL-4-YL)FORMAMIDE
N-[4-(dimethylamino)phenyl][3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carboxamide

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

BAS 02064598 [DBID]
ZINC00898084 [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: 474.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.6±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 179.68
    ACD/KOC (pH 5.5): 1187.75
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.34
    ACD/KOC (pH 7.4): 2256.44
    Polar Surface Area: 58 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 275.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-011  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  1.968
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.778E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4553
   Biowin2 (Non-Linear Model)     :   0.0468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8224  (months      )
   Biowin4 (Primary Survey Model) :   3.0179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5033
 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):  7.64E-007 Pa (5.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  5.26E+003 
   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 = 202.6656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  5.784E+004
      Log Koc:  4.762 

 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 = 2.422 (BCF = 264.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.628E+010  hours   (3.595E+009 days)
    Half-Life from Model Lake : 9.413E+011  hours   (3.922E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.37e-005       1.27         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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