ChemSpider 2D Image | N-(4-Bromo-3-methylphenyl)-2-(4-methyl-1-piperidinyl)acetamide | C15H21BrN2O

N-(4-Bromo-3-methylphenyl)-2-(4-methyl-1-piperidinyl)acetamide

  • Molecular FormulaC15H21BrN2O
  • Average mass325.244 Da
  • Monoisotopic mass324.083710 Da
  • ChemSpider ID1967908

More details:

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

1-Piperidineacetamide, N-(4-bromo-3-methylphenyl)-4-methyl- [ACD/Index Name]
N-(4-Brom-3-methylphenyl)-2-(4-methyl-1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-methylphenyl)-2-(4-methyl-1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(4-Bromo-3-méthylphényl)-2-(4-méthyl-1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-bromo-3-methylphenyl)-2-(4-methylpiperidin-1-yl)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 45.53
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 179.62
ACD/KOC (pH 7.4): 1263.50
Polar Surface Area: 32 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 248.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  3.903
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5419
   Biowin2 (Non-Linear Model)     :   0.0960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9605  (months      )
   Biowin4 (Primary Survey Model) :   3.0739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9589
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2376 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2953
      Log Koc:  3.470 

 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 = 2.320 (BCF = 208.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.869E+007  hours   (1.196E+006 days)
    Half-Life from Model Lake :  3.13E+008  hours   (1.304E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000349        2.35         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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