ChemSpider 2D Image | N-[(1Z)-3-(1-Azepanyl)-1-(2-chlorophenyl)-3-oxo-1-propen-2-yl]benzamide | C22H23ClN2O2

N-[(1Z)-3-(1-Azepanyl)-1-(2-chlorophenyl)-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID4661654

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-(2-chlorophenyl)-1-[(hexahydro-1H-azepin-1-yl)carbonyl]ethenyl]- [ACD/Index Name]
N-[(1Z)-3-(1-Azepanyl)-1-(2-chlorophenyl)-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-3-(1-Azépanyl)-1-(2-chlorophényl)-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1Z)-3-(1-Azepanyl)-1-(2-chlorphenyl)-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-(Azepan-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
342382-68-7 [RN]
N-[(Z)-3-(azepan-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
N-[1-(1-azepanylcarbonyl)-2-(2-chlorophenyl)vinyl]benzamide
N-[1-(Azepane-1-carbonyl)-2-(2-chloro-phenyl)-vinyl]-benzamide

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

AE-848/13422015 [DBID]
BAS 01217494 [DBID]
ZINC04567336 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 275.88
    ACD/KOC (pH 5.5): 1943.87
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.82
    ACD/KOC (pH 7.4): 1943.46
    Polar Surface Area: 49 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 311.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.1492
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0600  (months      )
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0310
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1362
 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):  7.39E-008 Pa (5.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.6 
       Octanol/air (Koa) model:  157 
   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 =  56.8885 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.7E+005
      Log Koc:  5.231 

 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 = 3.283 (BCF = 1920)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+008  hours   (8.464E+006 days)
    Half-Life from Model Lake : 2.216E+009  hours   (9.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0267          3.36         1000       
   Water     6.41            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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