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

N-(4-Bromo-2,3-dimethylphenyl)-2-(1-piperidinyl)acetamide

  • Molecular FormulaC15H21BrN2O
  • Average mass325.244 Da
  • Monoisotopic mass324.083710 Da
  • ChemSpider ID17533119

More details:

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

1-Piperidineacetamide, N-(4-bromo-2,3-dimethylphenyl)- [ACD/Index Name]
N-(4-Brom-2,3-dimethylphenyl)-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2,3-dimethylphenyl)-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(4-Bromo-2,3-diméthylphényl)-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-bromo-2,3-dimethylphenyl)-2-(piperidin-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: 437.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 53.01
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 205.54
ACD/KOC (pH 7.4): 1402.34
Polar Surface Area: 32 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 244.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  9.156
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.1591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   3.0053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3151
 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):  0.000116 Pa (8.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7827 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3077
      Log Koc:  3.488 

 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 = 1.986 (BCF = 96.76)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.451E+007  hours   (1.438E+006 days)
    Half-Life from Model Lake : 3.764E+008  hours   (1.568E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000333        2.34         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.776           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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