ChemSpider 2D Image | N-[4-(1-Azepanylcarbonyl)phenyl]-4-(2-methoxyethoxy)benzamide | C23H28N2O4

N-[4-(1-Azepanylcarbonyl)phenyl]-4-(2-methoxyethoxy)benzamide

  • Molecular FormulaC23H28N2O4
  • Average mass396.479 Da
  • Monoisotopic mass396.204895 Da
  • ChemSpider ID20707444

More details:

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

Benzamide, N-[4-[(hexahydro-1H-azepin-1-yl)carbonyl]phenyl]-4-(2-methoxyethoxy)- [ACD/Index Name]
N-[4-(1-Azepanylcarbonyl)phenyl]-4-(2-methoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylcarbonyl)phenyl]-4-(2-methoxyethoxy)benzamide [ACD/IUPAC Name]
N-[4-(1-Azépanylcarbonyl)phényl]-4-(2-méthoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
940473-97-2 [RN]
AGN-PC-01D0E8
AKOS000504444
AN-329/43448873
ARONIS015548
LXYIZCSYFFDSHB-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.40
    ACD/KOC (pH 5.5): 922.59
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.40
    ACD/KOC (pH 7.4): 922.59
    Polar Surface Area: 68 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 334.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  7.34
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.8292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1478  (months      )
   Biowin4 (Primary Survey Model) :   3.7539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8900
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  1.53E+003 
   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 =  75.8394 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  667.5
      Log Koc:  2.824 

 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 = 1.682 (BCF = 48.11)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+011  hours   (1.006E+010 days)
    Half-Life from Model Lake : 2.633E+012  hours   (1.097E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000177        3.38         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.321           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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