ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)-1,2-oxazole-4-carboxamide | C16H16Cl2N2O3

3-(2,6-Dichlorophenyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)-1,2-oxazole-4-carboxamide

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID2127774

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

3-(2,6-Dichlorophenyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-5-méthyl-N-(tétrahydro-2-furanylméthyl)-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2,6-dichlorophenyl)-5-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,2-oxazole-4-carboxamide
3-(2,6-Dichlorphenyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2,6-dichlorophenyl)-5-methyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
3-(2,6-Dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
3-(2,6-dichlorophenyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide
3-(2,6-dichlorophenyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)-4-isoxazolecarboxamide
3-(2,6-dichlorophenyl)-5-methyl-N-(tetrahydrofuran-2-ylmethyl)isoxazole-4-carboxamide
326902-97-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11636200 [DBID]
BAS 00629148 [DBID]
BIM-0023471.P001 [DBID]
CBMicro_023418 [DBID]
MLS000107283 [DBID]
SMR000111655 [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: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.43
    ACD/KOC (pH 5.5): 996.25
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.43
    ACD/KOC (pH 7.4): 996.25
    Polar Surface Area: 64 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 267.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-008 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):  5.378
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1311
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8632  (months      )
   Biowin4 (Primary Survey Model) :   3.1317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0170
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7462
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  5.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5565 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8392
      Log Koc:  3.924 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.048E+011  hours   (1.27E+010 days)
    Half-Life from Model Lake : 3.325E+012  hours   (1.386E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1e-006          6.49         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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