ChemSpider 2D Image | [3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl](5,6-dimethyl-1H-benzimidazol-1-yl)methanone | C20H15Cl2N3O2

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

  • Molecular FormulaC20H15Cl2N3O2
  • Average mass400.258 Da
  • Monoisotopic mass399.054138 Da
  • ChemSpider ID1021279

More details:

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

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

BIM-0004064.P001 [DBID]
CBMicro_004147 [DBID]
MLS000109945 [DBID]
SMR000105878 [DBID]
ZINC00985306 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 595.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.8±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2248.38
    ACD/KOC (pH 5.5): 8725.94
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2249.31
    ACD/KOC (pH 7.4): 8729.58
    Polar Surface Area: 61 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 280.4±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.04888
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3562
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2926
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6564
 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):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4053 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.027E+005
      Log Koc:  5.307 

 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 = 3.624 (BCF = 4204)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+007  hours   (2.503E+006 days)
    Half-Life from Model Lake : 6.553E+008  hours   (2.73E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00965         2.05         1000       
   Water     2.28            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  39.4            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


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