ChemSpider 2D Image | [3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl](2-methyl-1H-benzimidazol-1-yl)methanone | C19H13Cl2N3O2

[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl](2-methyl-1H-benzimidazol-1-yl)methanone

  • Molecular FormulaC19H13Cl2N3O2
  • Average mass386.231 Da
  • Monoisotopic mass385.038483 Da
  • ChemSpider ID976410

More details:

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

[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl](2-methyl-1H-benzimidazol-1-yl)methanone [ACD/IUPAC Name]
[3-(2,6-Dichlorophényl)-5-méthyl-1,2-oxazol-4-yl](2-méthyl-1H-benzimidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
[3-(2,6-Dichlorphenyl)-5-methyl-1,2-oxazol-4-yl](2-methyl-1H-benzimidazol-1-yl)methanon [German] [ACD/IUPAC Name]
Methanone, [3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl](2-methyl-1H-benzimidazol-1-yl)- [ACD/Index Name]
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylbenzimidazol-1-yl)methanone
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-(2-methyl-benzoimidazol-1-yl)-methanone
1-{[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-2-methyl-1H-benzimidazole
1-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-2-methyl-1H-benzimidazole
1H-benzimidazole, 1-[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]-2-methyl-
3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl 2-methylbenzimidazolyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02065997 [DBID]
BIM-0049102.P001 [DBID]
CBMicro_049004 [DBID]
ZINC00898153 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 583.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.7±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1151.55
    ACD/KOC (pH 5.5): 5403.79
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1153.09
    ACD/KOC (pH 7.4): 5411.03
    Polar Surface Area: 61 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 265.2±7.0 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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-012  (Modified Grain method)
    Subcooled liquid VP: 9.74E-010 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):  0.175
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3082
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7827  (months      )
   Biowin4 (Primary Survey Model) :   2.8227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2841
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3800
 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):  1.3E-007 Pa (9.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  39.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0428 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 3.202 (BCF = 1593)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.501E+007  hours   (2.709E+006 days)
    Half-Life from Model Lake : 7.092E+008  hours   (2.955E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0302          2.47         1000       
   Water     7.43            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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