ChemSpider 2D Image | Methyl 4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)acetyl]amino}benzoate | C21H30N4O4

Methyl 4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)acetyl]amino}benzoate

  • Molecular FormulaC21H30N4O4
  • Average mass402.487 Da
  • Monoisotopic mass402.226715 Da
  • ChemSpider ID1049101

More details:

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

4-{[2-(4'-Carbamoyl-1,4'-bipipéridin-1'-yl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[4'-(aminocarbonyl)[1,4'-bipiperidin]-1'-yl]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[2-(4'-Carbamoyl-[1,4']bipiperidinyl-1'-yl)-acetylamino]-benzoic acid methyl ester
831185-35-4 [RN]
benzoic acid, 4-[[[4'-(aminocarbonyl)[1,4'-bipiperidin]-1'-yl]acetyl]amino]-, methyl ester
methyl 4-({[4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl]acetyl}amino)benzoate
methyl 4-({[4-(aminocarbonyl)-4,1'-bipiperidin-1-yl]acetyl}amino)benzoate
methyl 4-(2-(4'-carbamoyl-[1,4'-bipiperidin]-1'-yl)acetamido)benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.3±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.25
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.03
    ACD/KOC (pH 7.4): 178.04
    Polar Surface Area: 105 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 322.0±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.57E-011 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):  302.8
       log Kow used: 1.16 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -16.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5560
   Biowin2 (Non-Linear Model)     :   0.6425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2699
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1272
 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):  3.43E-009 Pa (2.57E-011 mm Hg)
  Log Koa (Koawin est  ): 17.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  875 
       Octanol/air (Koa) model:  8.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6575 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3827
      Log Koc:  3.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.192 (BCF = 1.556)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+015  hours   (4.909E+013 days)
    Half-Life from Model Lake : 1.285E+016  hours   (5.355E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.92e-007       1.28         1000       
   Water     44.7            4.32e+003    1000       
   Soil      55.2            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.78e+003 hr

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