ChemSpider 2D Image | (2E)-1-(1H-Benzimidazol-1-yl)-3-(2-chlorophenyl)-2-propen-1-one | C16H11ClN2O

(2E)-1-(1H-Benzimidazol-1-yl)-3-(2-chlorophenyl)-2-propen-1-one

  • Molecular FormulaC16H11ClN2O
  • Average mass282.724 Da
  • Monoisotopic mass282.056000 Da
  • ChemSpider ID4506555
  • Double-bond stereo - Double-bond stereo


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

(2E)-1-(1H-Benzimidazol-1-yl)-3-(2-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1H-Benzimidazol-1-yl)-3-(2-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(1H-Benzimidazol-1-yl)-3-(2-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-(1H-benzimidazol-1-yl)-3-(2-chlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(1H-benzimidazol-1-yl)-3-(2-chlorophenyl)prop-2-en-1-one
(E)-1-(1H-1,3-benzimidazol-1-yl)-3-(2-chlorophenyl)-2-propen-1-one
(E)-1-(benzimidazol-1-yl)-3-(2-chlorophenyl)prop-2-en-1-one
1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-1H-benzimidazole
1-[3-(2-chlorophenyl)acryloyl]-1H-benzimidazole
1-Benzoimidazol-1-yl-3-(2-chloro-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0011038.P001 [DBID]
ZINC05091454 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.6±29.6 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.52
    ACD/KOC (pH 5.5): 2835.19
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.77
    ACD/KOC (pH 7.4): 2836.69
    Polar Surface Area: 35 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 226.8±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) =  3.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.94E-009  (Modified Grain method)
        Subcooled liquid VP: 3.08E-007 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):  14.55
           log Kow used: 3.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  22.613 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.89E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.774E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.54  (KowWin est)
      Log Kaw used:  -6.928  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.468
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4305
       Biowin2 (Non-Linear Model)     :   0.0465
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0365
       Biowin6 (MITI Non-Linear Model):   0.0089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5721
     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):  4.11E-005 Pa (3.08E-007 mm Hg)
      Log Koa (Koawin est  ): 10.468
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0731 
           Octanol/air (Koa) model:  0.00721 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.725 
           Mackay model           :  0.854 
           Octanol/air (Koa) model:  0.366 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.0296 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  59.6896 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4414
          Log Koc:  3.645 
    
     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 = 2.029 (BCF = 106.8)
           log Kow used: 3.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.406E+005  hours   (1.419E+004 days)
        Half-Life from Model Lake : 3.716E+006  hours   (1.548E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.97  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.78  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       0.0566          3.84         1000       
       Water     13.8            900          1000       
       Soil      85.1            1.8e+003     1000       
       Sediment  1.1             8.1e+003     0          
         Persistence Time: 1.47e+003 hr
    
    
    
    
                        

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