ChemSpider 2D Image | 1-(3-Bromobenzoyl)-2-piperidinecarboxamide | C13H15BrN2O2

1-(3-Bromobenzoyl)-2-piperidinecarboxamide

  • Molecular FormulaC13H15BrN2O2
  • Average mass311.174 Da
  • Monoisotopic mass310.031677 Da
  • ChemSpider ID11724590

More details:

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

1-(3-Brombenzoyl)-2-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3-Bromobenzoyl)-2-piperidinecarboxamide [ACD/IUPAC Name]
1-(3-Bromobenzoyl)-2-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(3-bromophenyl)carbonyl]piperidine-2-carboxamide
2-Piperidinecarboxamide, 1-(3-bromobenzoyl)- [ACD/Index Name]
MFCD07322499 [MDL number]
1-(3-bromobenzoyl)piperidine-2-carboxamide
1008692-77-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 527.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.9±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.25
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.25
Polar Surface Area: 63 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 209.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  1760
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6216.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9094
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.1316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1220
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 9.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8716 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856
      Log Koc:  2.932 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.895E+007  hours   (2.04E+006 days)
    Half-Life from Model Lake :  5.34E+008  hours   (2.225E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00129         6.96         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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