ChemSpider 2D Image | 3-[(2E)-3-(1H-Benzimidazol-2-yl)-2-propenoyl]-6-chloro-4-phenyl-2(1H)-quinolinone | C25H16ClN3O2

3-[(2E)-3-(1H-Benzimidazol-2-yl)-2-propenoyl]-6-chloro-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC25H16ClN3O2
  • Average mass425.866 Da
  • Monoisotopic mass425.093109 Da
  • ChemSpider ID4500472

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1H-benzimidazol-2-yl)-1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)prop-2-en-1-one
2(1H)-Quinolinone, 3-[(2E)-3-(1H-benzimidazol-2-yl)-1-oxo-2-propen-1-yl]-6-chloro-4-phenyl- [ACD/Index Name]
3-[(2E)-3-(1H-Benzimidazol-2-yl)-2-propenoyl]-6-chlor-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(2E)-3-(1H-Benzimidazol-2-yl)-2-propenoyl]-6-chloro-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(2E)-3-(1H-Benzimidazol-2-yl)-2-propenoyl]-6-chloro-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
(E)-3-(1H-BENZIMIDAZOL-2-YL)-1-(6-CHLORO-2-HYDROXY-4-PHENYLQUINOLIN-3-YL)PROP-2-EN-1-ONE
(E)-3-(1H-benzo[d]imidazol-2-yl)-1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)prop-2-en-1-one
(E)-3-(3-(1H-benzo[d]imidazol-2-yl)acryloyl)-6-chloro-4-phenylquinolin-2(1H)-one
[1233322-09-2] [RN]
1233322-09-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0034205.P001 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.742
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 708.01
    ACD/KOC (pH 5.5): 3704.29
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 766.29
    ACD/KOC (pH 7.4): 4009.20
    Polar Surface Area: 75 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 300.0±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-017  (Modified Grain method)
    Subcooled liquid VP: 4.58E-014 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):  0.2169
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.355E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -17.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7785
   Biowin2 (Non-Linear Model)     :   0.2986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0302  (months      )
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2045
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1466
 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):  6.11E-012 Pa (4.58E-014 mm Hg)
  Log Koa (Koawin est  ): 21.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+005 
       Octanol/air (Koa) model:  1.41E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5449 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.2049 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.216 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.885831 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.935831 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.527 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.304 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.931E+005
      Log Koc:  5.286 

 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 = 2.896 (BCF = 787.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.072E+015  hours   (2.53E+014 days)
    Half-Life from Model Lake : 6.624E+016  hours   (2.76E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       4.13e-005       1.24         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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