ChemSpider 2D Image | 2-Bromo-4-fluoro-N-[2-(1-piperidinylmethyl)benzyl]benzamide | C20H22BrFN2O

2-Bromo-4-fluoro-N-[2-(1-piperidinylmethyl)benzyl]benzamide

  • Molecular FormulaC20H22BrFN2O
  • Average mass405.304 Da
  • Monoisotopic mass404.089935 Da
  • ChemSpider ID7359174

More details:

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

2-Brom-4-fluor-N-[2-(1-piperidinylmethyl)benzyl]benzamid [German] [ACD/IUPAC Name]
2-Bromo-4-fluoro-N-[2-(1-piperidinylmethyl)benzyl]benzamide [ACD/IUPAC Name]
2-Bromo-4-fluoro-N-[2-(1-pipéridinylméthyl)benzyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-4-fluoro-N-[[2-(1-piperidinylmethyl)phenyl]methyl]- [ACD/Index Name]
2-BROMO-4-FLUORO-N-({2-[(PIPERIDIN-1-YL)METHYL]PHENYL}METHYL)BENZAMIDE
2-BROMO-4-FLUORO-N-{[2-(PIPERIDIN-1-YLMETHYL)PHENYL]METHYL}BENZAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.0±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 7.13
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 40.96
ACD/KOC (pH 7.4): 183.88
Polar Surface Area: 32 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 297.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.1212
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3609
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2229
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0894
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  7.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9272 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+005
      Log Koc:  5.377 

 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 = 3.240 (BCF = 1737)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+010  hours   (4.768E+008 days)
    Half-Life from Model Lake : 1.248E+011  hours   (5.202E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.19e-005       2.2          1000       
   Water     2.69            4.32e+003    1000       
   Soil      80.3            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.79e+003 hr

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