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ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide | C15H17Cl2N3O2

3-(2,6-Dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID2558561

More details:

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

3-(2,6-Dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-N-[2-(diméthylamino)éthyl]-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2,6-Dichlorphenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl- [ACD/Index Name]
[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-N-[2-(dimethylamino)ethyl]carboxamide
1020251-89-1 [RN]
3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-4-isoxazolecarboxamide
MFCD00170382 [MDL number]
MS-6338

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.33
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 19.85
ACD/KOC (pH 7.4): 210.38
Polar Surface Area: 58 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 268.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  32.61
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2793
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0861
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3764
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  2.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3491 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.909E+004
      Log Koc:  4.464 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.899E+011  hours   (2.874E+010 days)
    Half-Life from Model Lake : 7.526E+012  hours   (3.136E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       7.27e-008       2.58         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

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