ChemSpider 2D Image | 4-Bromo-N-[2-(1-pyrrolidinyl)ethyl]benzamide | C13H17BrN2O

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

  • Molecular FormulaC13H17BrN2O
  • Average mass297.191 Da
  • Monoisotopic mass296.052429 Da
  • ChemSpider ID741552

More details:

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

4-Brom-N-[2-(1-pyrrolidinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-[2-(1-pyrrolidinyl)ethyl]benzamide [ACD/IUPAC Name]
4-Bromo-N-[2-(1-pyrrolidinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
4-Bromo-N-(2-pyrrolidin-1-yl-ethyl)-benzamide
4-bromo-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
796888-28-3 [RN]
AC1LI4B9
AGN-PC-0JWZ58
More...

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

AO-365/41690517 [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: 435.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±24.6 °C
    Index of Refraction: 1.576
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.06
    Polar Surface Area: 32 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 218.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.45E-006 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):  68.07
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.0816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0974  (months      )
   Biowin4 (Primary Survey Model) :   3.1829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2472
   Biowin6 (MITI Non-Linear Model):   0.0980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6164
 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):  0.00046 Pa (3.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00652 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.343 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4974 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2068
      Log Koc:  3.315 

 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 = 1.349 (BCF = 22.33)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+009  hours   (4.244E+007 days)
    Half-Life from Model Lake : 1.111E+010  hours   (4.63E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       7.08e-006       2.48         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement