ChemSpider 2D Image | Methyl 4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoate | C23H30N4O5

Methyl 4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC23H30N4O5
  • Average mass442.508 Da
  • Monoisotopic mass442.221619 Da
  • ChemSpider ID2210376

More details:

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

4-[3-(4'-Carbamoyl-1,4'-bipipéridin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[4'-(aminocarbonyl)[1,4'-bipiperidin]-1'-yl]-2,5-dioxo-1-pyrrolidinyl]-, methyl ester [ACD/Index Name]
Methyl 4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
methyl 4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
Methyl-4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
350708-03-1 [RN]
AC1MGJXX
AGN-PC-0K3AWB
AKOS001654509
AKOS022090912
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 384.4±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.96
    Polar Surface Area: 113 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 334.0±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.45E-013 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):  133.4
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5534e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.293E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -18.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.0646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5855  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0070
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6659
 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):  3.27E-011 Pa (2.45E-013 mm Hg)
  Log Koa (Koawin est  ): 18.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+004 
       Octanol/air (Koa) model:  2.54E+005 
   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 = 229.6659 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 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    :  2.197E+004
      Log Koc:  4.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.080  days   
  Kb Half-Life at pH 7:       1.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.26E+016  hours   (3.858E+015 days)
    Half-Life from Model Lake :  1.01E+018  hours   (4.209E+016 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       1e-006          1.12         1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement