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Search term: MF = 'C_{20}H_{21}BrN_{2}O_{2}'
ChemSpider 2D Image | N-[4-(1-Azepanylcarbonyl)phenyl]-2-bromobenzamide | C20H21BrN2O2

N-[4-(1-Azepanylcarbonyl)phenyl]-2-bromobenzamide

  • Molecular FormulaC20H21BrN2O2
  • Average mass401.297 Da
  • Monoisotopic mass400.078644 Da
  • ChemSpider ID20707300

More details:

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

Benzamide, 2-bromo-N-[4-[(hexahydro-1H-azepin-1-yl)carbonyl]phenyl]- [ACD/Index Name]
N-[4-(1-Azepanylcarbonyl)phenyl]-2-brombenzamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylcarbonyl)phenyl]-2-bromobenzamide [ACD/IUPAC Name]
N-[4-(1-Azépanylcarbonyl)phényl]-2-bromobenzamide [French] [ACD/IUPAC Name]
940521-51-7 [RN]
AGN-PC-01D0AE
AKOS000503204
AN-329/43449775
ARONIS014478
MCULE-1282052353
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 491.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±24.6 °C
    Index of Refraction: 1.637
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 295.80
    ACD/KOC (pH 5.5): 2043.36
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.80
    ACD/KOC (pH 7.4): 2043.35
    Polar Surface Area: 49 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 287.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  0.8139
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.575E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.7340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0679  (months      )
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7832
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5102 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4542
      Log Koc:  3.657 

 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 = 2.517 (BCF = 328.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.612E+008  hours   (2.338E+007 days)
    Half-Life from Model Lake : 6.122E+009  hours   (2.551E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.011           6.04         1000       
   Water     8.58            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.98            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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