Found 444 results

Search term: MF = 'C_{15}H_{10}Cl_{2}N_{4}O_{2}'
ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-5-methyl-N-(2-pyrimidinyl)-1,2-oxazole-4-carboxamide | C15H10Cl2N4O2

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

  • Molecular FormulaC15H10Cl2N4O2
  • Average mass349.172 Da
  • Monoisotopic mass348.018066 Da
  • ChemSpider ID721177

More details:

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

3-(2,6-Dichlorophenyl)-5-methyl-N-(2-pyrimidinyl)-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-5-méthyl-N-(2-pyrimidinyl)-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2,6-Dichlorphenyl)-5-methyl-N-(2-pyrimidinyl)-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2,6-dichlorophenyl)-5-methyl-N-2-pyrimidinyl- [ACD/Index Name]
[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-N-pyrimidin-2-ylcarboxamide
3-(2,6-Dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid pyrimidin-2-ylamide
3-(2,6-dichlorophenyl)-5-methyl-N-(pyrimidin-2-yl)-1,2-oxazole-4-carboxamide
3-(2,6-dichlorophenyl)-5-methyl-N-pyrimidin-2-yl-1,2-oxazole-4-carboxamide
MFCD01214663

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.59
    ACD/KOC (pH 5.5): 1029.97
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.29
    ACD/KOC (pH 7.4): 1027.25
    Polar Surface Area: 81 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 236.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  10.32
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4813
   Biowin2 (Non-Linear Model)     :   0.0623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8853  (months      )
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0969
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4807
 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):  1.02E-006 Pa (7.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  9.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3899 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3719
      Log Koc:  3.570 

 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 = 1.809 (BCF = 64.48)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.514E+008  hours   (3.964E+007 days)
    Half-Life from Model Lake : 1.038E+010  hours   (4.324E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000966        22.5         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement