ChemSpider 2D Image | 3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-benzyl-2,5-pyrrolidinedione | C23H31N3O3

3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-benzyl-2,5-pyrrolidinedione

  • Molecular FormulaC23H31N3O3
  • Average mass397.510 Da
  • Monoisotopic mass397.236542 Da
  • ChemSpider ID2252604

More details:

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

2,5-Pyrrolidinedione, 3-[4-[(hexahydro-1H-azepin-1-yl)carbonyl]-1-piperidinyl]-1-(phenylmethyl)- [ACD/Index Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-benzyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-benzyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1-Azépanylcarbonyl)-1-pipéridinyl]-1-benzyl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1H-azepine, 1-[[1-[2,5-dioxo-1-(phenylmethyl)-3-pyrrolidinyl]-4-piperidinyl]carbonyl]hexahydro-
3-[4-(azaperhydroepinylcarbonyl)piperidyl]-1-benzylazolidine-2,5-dione
3-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]-1-benzylpyrrolidine-2,5-dione
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-benzylpyrrolidine-2,5-dione
3-[4-(Azepane-1-carbonyl)-piperidin-1-yl]-1-benzyl-pyrrolidine-2,5-dione
727995-44-0 [RN]

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

A3811/0161754 [DBID]
MLS000100251 [DBID]
SMR000082265 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 284.5±23.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 23.80
    ACD/KOC (pH 5.5): 312.26
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.86
    ACD/KOC (pH 7.4): 404.81
    Polar Surface Area: 61 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 324.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  27.08
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3640.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -14.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.4089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0337  (months      )
   Biowin4 (Primary Survey Model) :   3.1965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3142
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  3.44E+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 = 187.8002 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 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    :  5.881E+005
      Log Koc:  5.769 

 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 = 1.165 (BCF = 14.63)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+013  hours   (1.06E+012 days)
    Half-Life from Model Lake : 2.774E+014  hours   (1.156E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.6e-005        1.37         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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