Found 1849 results

Search term: MF = 'C_{20}H_{21}BrN_{2}O_{2}'
ChemSpider 2D Image | N-(2-Benzoyl-4-bromophenyl)-2-(1-piperidinyl)acetamide | C20H21BrN2O2

N-(2-Benzoyl-4-bromophenyl)-2-(1-piperidinyl)acetamide

  • Molecular FormulaC20H21BrN2O2
  • Average mass401.297 Da
  • Monoisotopic mass400.078644 Da
  • ChemSpider ID953007

More details:

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

1-Piperidineacetamide, N-(2-benzoyl-4-bromophenyl)- [ACD/Index Name]
N-(2-Benzoyl-4-bromophenyl)-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-bromophényl)-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-bromophenyl)-2-(piperidin-1-yl)acetamide
N-(2-Benzoyl-4-bromphenyl)-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
69520-35-0 [RN]
AC1LLZNA
AGN-PC-0K0S9U
AKOS000669339
MCULE-3860884983
More...

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

BAS 01281040 [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: 585.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.8±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 18.78
    ACD/KOC (pH 5.5): 83.51
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 704.26
    ACD/KOC (pH 7.4): 3132.21
    Polar Surface Area: 49 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 290.4±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.2084
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.701E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -12.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8669  (months      )
   Biowin4 (Primary Survey Model) :   3.0153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0584
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3179
 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):  4.67E-007 Pa (3.5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43 
       Octanol/air (Koa) model:  4.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1435 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7331
      Log Koc:  3.865 

 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 = 2.210 (BCF = 162.1)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+011  hours   (5.4E+009 days)
    Half-Life from Model Lake : 1.414E+012  hours   (5.891E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.41e-005       2.49         1000       
   Water     6.63            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

    Click to predict properties on the Chemicalize site


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