ChemSpider 2D Image | N-[4-(1-Azepanyl)phenyl]-4-bromobenzamide | C19H21BrN2O

N-[4-(1-Azepanyl)phenyl]-4-bromobenzamide

  • Molecular FormulaC19H21BrN2O
  • Average mass373.287 Da
  • Monoisotopic mass372.083710 Da
  • ChemSpider ID1094972

More details:

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

Benzamide, 4-bromo-N-[4-(hexahydro-1H-azepin-1-yl)phenyl]- [ACD/Index Name]
N-[4-(1-Azepanyl)phenyl]-4-brombenzamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanyl)phenyl]-4-bromobenzamide [ACD/IUPAC Name]
N-[4-(1-Azépanyl)phényl]-4-bromobenzamide [French] [ACD/IUPAC Name]
694501-02-5 [RN]
N-[4-(azepan-1-yl)phenyl]-4-bromobenzamide

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

AP-518/42181758 [DBID]
ZINC01131205 [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: 446.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.6±24.6 °C
    Index of Refraction: 1.632
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 77.28
    ACD/KOC (pH 5.5): 316.87
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1413.20
    ACD/KOC (pH 7.4): 5794.35
    Polar Surface Area: 32 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 274.5±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-008 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):  0.07102
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9292  (months      )
   Biowin4 (Primary Survey Model) :   3.0731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2902
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8047 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.312E+004
      Log Koc:  4.364 

 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 = 3.627 (BCF = 4237)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+008  hours   (4.447E+006 days)
    Half-Life from Model Lake : 1.164E+009  hours   (4.851E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00157         2.45         1000       
   Water     3.63            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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