ChemSpider 2D Image | N-{(1E)-3-(1-Azepanyl)-1-[4-(dimethylamino)phenyl]-3-oxo-1-propen-2-yl}-2-chlorobenzamide | C24H28ClN3O2

N-{(1E)-3-(1-Azepanyl)-1-[4-(dimethylamino)phenyl]-3-oxo-1-propen-2-yl}-2-chlorobenzamide

  • Molecular FormulaC24H28ClN3O2
  • Average mass425.951 Da
  • Monoisotopic mass425.187012 Da
  • ChemSpider ID5780174

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, 2-chloro-N-[(E)-2-[4-(dimethylamino)phenyl]-1-[(hexahydro-1H-azepin-1-yl)carbonyl]ethenyl]- [ACD/Index Name]
N-{(1E)-3-(1-Azepanyl)-1-[4-(dimethylamino)phenyl]-3-oxo-1-propen-2-yl}-2-chlorbenzamid [German] [ACD/IUPAC Name]
N-{(1E)-3-(1-Azepanyl)-1-[4-(dimethylamino)phenyl]-3-oxo-1-propen-2-yl}-2-chlorobenzamide [ACD/IUPAC Name]
N-{(1E)-3-(1-Azépanyl)-1-[4-(diméthylamino)phényl]-3-oxo-1-propén-2-yl}-2-chlorobenzamide [French] [ACD/IUPAC Name]
799770-52-8 [RN]
N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
N-{(1E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl}-2-chlorobenzamide

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

ZINC05023446 [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: 690.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 371.2±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 123.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 850.90
    ACD/KOC (pH 5.5): 4320.20
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 873.55
    ACD/KOC (pH 7.4): 4435.23
    Polar Surface Area: 53 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 349.8±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.05E-011 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):  0.05687
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5774
   Biowin2 (Non-Linear Model)     :   0.1306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6880  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1894
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4930
 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):  9.4E-009 Pa (7.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  319 
       Octanol/air (Koa) model:  1.5E+004 
   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 = 256.3511 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  7.92E+004
      Log Koc:  4.899 

 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 = 3.420 (BCF = 2631)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+010  hours   (5.619E+008 days)
    Half-Life from Model Lake : 1.471E+011  hours   (6.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00184         0.93         1000       
   Water     2.54            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  26              3.89e+004    0          
     Persistence Time: 9.05e+003 hr

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