ChemSpider 2D Image | 3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C23H31N3O4

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

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID2252275

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-(4-methoxyphenyl)- [ACD/Index Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1-Azépanylcarbonyl)-1-pipéridinyl]-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1H-azepine, hexahydro-1-[[1-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinyl]carbonyl]-
3-[4-(azaperhydroepinylcarbonyl)piperidyl]-1-(4-methoxyphenyl)azolidine-2,5-dione
3-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[4-(Azepane-1-carbonyl)-piperidin-1-yl]-1-(4-methoxy-phenyl)-pyrrolidine-2,5-dione
727682-86-2 [RN]

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

A3789/0160865 [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: 668.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 357.9±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 6.43
    ACD/KOC (pH 5.5): 115.56
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.18
    ACD/KOC (pH 7.4): 182.82
    Polar Surface Area: 70 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 334.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  109.9
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1254.6 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 :   7.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -14.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.4634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9182  (months      )
   Biowin4 (Primary Survey Model) :   3.2457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0059
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3312
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 16.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  2.96E+003 
   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 = 176.2045 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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    :  5.154E+004
      Log Koc:  4.712 

 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 = 0.527 (BCF = 3.367)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+013  hours   (6.279E+011 days)
    Half-Life from Model Lake : 1.644E+014  hours   (6.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.72e-005       1.46         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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