ChemSpider 2D Image | N-Benzyl-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | C18H14Cl2N2O2

N-Benzyl-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC18H14Cl2N2O2
  • Average mass361.222 Da
  • Monoisotopic mass360.043243 Da
  • ChemSpider ID952178

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

4-Isoxazolecarboxamide, 3-(2,6-dichlorophenyl)-5-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-Benzyl-3-(2,6-dichlorophényl)-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
N-Benzyl-3-(2,6-dichlorphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-N-benzylcarboxamide
153948-24-4 [RN]
3-(2,6-Dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid benzylamide
AC1LLY95
AGN-PC-0K0RSE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12868623 [DBID]
BAS 00629162 [DBID]
ZINC00854716 [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: 508.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 842.10
    ACD/KOC (pH 5.5): 4320.93
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 842.10
    ACD/KOC (pH 7.4): 4320.93
    Polar Surface Area: 55 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 272.0±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  0.4802
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   3.1377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1720
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4607
 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):  9.76E-007 Pa (7.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0998 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.845E+005
      Log Koc:  5.454 

 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 = 2.945 (BCF = 880.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.796E+009  hours   (2.415E+008 days)
    Half-Life from Model Lake : 6.323E+010  hours   (2.634E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000145        10.7         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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