ChemSpider 2D Image | 1'-(N-Benzoylcarbamimidoyl)-1,4'-bipiperidine-4'-carboxamide | C19H27N5O2

1'-(N-Benzoylcarbamimidoyl)-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID2219950

More details:

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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[(benzoylamino)iminomethyl]- [ACD/Index Name]
1'-(N-Benzoylcarbamimidoyl)-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-(N-Benzoylcarbamimidoyl)-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-(N-Benzoylcarbamimidoyl)-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-(Benzoylamino-imino-methyl)-[1,4']bipiperidinyl-4'-carboxylic acid amide
1-(N'-benzoylcarbamimidoyl)-4-piperidin-1-ylpiperidine-4-carboxamide
1'-[(benzoylamino)(imino)methyl]-1,4'-bipiperidine-4'-carboxamide
1-[(benzoylamino)(imino)methyl]-1',4-bipiperidine-4-carboxamide
1'-[N-(phenylcarbonyl)carbamimidoyl]-1,4'-bipiperidine-4'-carboxamide
516455-18-8 [RN]

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

AJ-292/42034704 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 99.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): -1.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.84
    Polar Surface Area: 103 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 272.6±7.0 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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.02E-010 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):  196.8
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -17.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5264
   Biowin2 (Non-Linear Model)     :   0.1790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9101  (months      )
   Biowin4 (Primary Survey Model) :   3.1009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0233
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4800
 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):  1.2E-007 Pa (9.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  4.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.7135 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.012E+005
      Log Koc:  5.603 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+015  hours   (2.52E+014 days)
    Half-Life from Model Lake : 6.599E+016  hours   (2.75E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.3e-009        1.21         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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