ChemSpider 2D Image | 5-Bromo-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}-2-furamide | C18H19BrN2O3

5-Bromo-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}-2-furamide

  • Molecular FormulaC18H19BrN2O3
  • Average mass391.259 Da
  • Monoisotopic mass390.057892 Da
  • ChemSpider ID4120847

More details:

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

2-Furancarboxamide, 5-bromo-N-[2-[(4-methyl-1-piperidinyl)carbonyl]phenyl]- [ACD/Index Name]
5-Brom-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}-2-furamide [ACD/IUPAC Name]
5-Bromo-N-{2-[(4-méthyl-1-pipéridinyl)carbonyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
(5-bromo(2-furyl))-N-{2-[(4-methylpiperidyl)carbonyl]phenyl}carboxamide
5-Bromo-furan-2-carboxylic acid [2-(4-methyl-piperidine-1-carbonyl)-phenyl]-amide
5-bromo-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide
5-bromo-N-{2-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-2-furamide
5-bromo-N-{2-[(4-methylpiperidin-1-yl)carbonyl]phenyl}furan-2-carboxamide
875183-19-0 [RN]
More...

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

AN-329/43245562 [DBID]
ZINC06703322 [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: 454.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.6±27.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.18
    ACD/KOC (pH 5.5): 2482.21
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.17
    ACD/KOC (pH 7.4): 2482.13
    Polar Surface Area: 63 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 272.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-011  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  1.804
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0901  (months      )
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3924
 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):  6.29E-007 Pa (4.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9085 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 2.261 (BCF = 182.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.541E+008  hours   (2.309E+007 days)
    Half-Life from Model Lake : 6.045E+009  hours   (2.519E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00269         3.96         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.82            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement