ChemSpider 2D Image | 4-Bromo-N-[2-(1-pyrrolidinyl)phenyl]benzamide | C17H17BrN2O

4-Bromo-N-[2-(1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC17H17BrN2O
  • Average mass345.234 Da
  • Monoisotopic mass344.052429 Da
  • ChemSpider ID778175

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

4-Brom-N-[2-(1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-[2-(1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Bromo-N-[2-(1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-[2-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
4-bromo-N-(2-pyrrolidin-1-ylphenyl)benzamide
4-Bromo-N-(2-pyrrolidin-1-yl-phenyl)-benzamide
4-bromo-N-[2-(pyrrolidin-1-yl)phenyl]benzamide
530128-22-4 [RN]
AC1LHNPZ
AGN-PC-0JXNFR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00465183 [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: 400.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.1±24.6 °C
    Index of Refraction: 1.665
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 220.93
    ACD/KOC (pH 5.5): 1080.32
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 954.90
    ACD/KOC (pH 7.4): 4669.29
    Polar Surface Area: 32 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 239.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.4021
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4777
   Biowin2 (Non-Linear Model)     :   0.0430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9912  (months      )
   Biowin4 (Primary Survey Model) :   3.1136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  87.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2687 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6939
      Log Koc:  3.841 

 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 = 3.102 (BCF = 1264)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+008  hours   (7.542E+006 days)
    Half-Life from Model Lake : 1.975E+009  hours   (8.228E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000287        2.75         1000       
   Water     6.4             1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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