ChemSpider 2D Image | N-[1-(Azepane-1-carbonyl)-2-(4-bromo-phenyl)-vinyl]-2-methoxy-benzamide | C23H25BrN2O3

N-[1-(Azepane-1-carbonyl)-2-(4-bromo-phenyl)-vinyl]-2-methoxy-benzamide

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID1459074
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzamide, N-[(Z)-2-(4-bromophenyl)-1-[(hexahydro-1H-azepin-1-yl)carbonyl]ethenyl]-2-methoxy- [ACD/Index Name]
N-[(1Z)-3-(1-Azepanyl)-1-(4-bromophenyl)-3-oxo-1-propen-2-yl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[(1Z)-3-(1-Azépanyl)-1-(4-bromophényl)-3-oxo-1-propén-2-yl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
N-[(1Z)-3-(1-Azepanyl)-1-(4-bromphenyl)-3-oxo-1-propen-2-yl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(Azepane-1-carbonyl)-2-(4-bromo-phenyl)-vinyl]-2-methoxy-benzamide
N-[(1Z)-3-(azepan-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
N-[1-(1-azepanylcarbonyl)-2-(4-bromophenyl)vinyl]-2-methoxybenzamide

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

Density: 1.3±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: 1.615
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.73
ACD/KOC (pH 5.5): 2969.85
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.68
ACD/KOC (pH 7.4): 2969.53
Polar Surface Area: 59 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 340.1±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  0.02692
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9717
   Biowin2 (Non-Linear Model)     :   0.9218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1574
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7583
 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):  8.76E-009 Pa (6.57E-011 mm Hg)
  Log Koa (Koawin est  ): 16.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  342 
       Octanol/air (Koa) model:  1.06E+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 =  75.4080 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 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    :  1.21E+005
      Log Koc:  5.083 

 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 = 3.535 (BCF = 3425)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.995E+009  hours   (2.915E+008 days)
    Half-Life from Model Lake : 7.631E+010  hours   (3.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.01            2.7          1000       
   Water     4.38            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  37.5            1.3e+004     0          
     Persistence Time: 3.86e+003 hr




                    

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