ChemSpider 2D Image | 1-(4-Ethoxyphenyl)-3-{[1-(2-pyrimidinyl)-4-piperidinyl]amino}-2,5-pyrrolidinedione | C21H25N5O3

1-(4-Ethoxyphenyl)-3-{[1-(2-pyrimidinyl)-4-piperidinyl]amino}-2,5-pyrrolidinedione

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID2269093

More details:

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

1-(4-Ethoxyphenyl)-3-{[1-(2-pyrimidinyl)-4-piperidinyl]amino}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-3-{[1-(2-pyrimidinyl)-4-piperidinyl]amino}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-3-{[1-(2-pyrimidinyl)-4-pipéridinyl]amino}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-ethoxyphenyl)-3-[[1-(2-pyrimidinyl)-4-piperidinyl]amino]- [ACD/Index Name]
1-(4-Ethoxy-phenyl)-3-(1-pyrimidin-2-yl-piperidin-4-ylamino)-pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-yl(4-piperidyl))amino]azolidine-2,5-dione
1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}pyrrolidine-2,5-dione
1008956-22-6 [RN]

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

A3903/0166028 [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: 682.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 366.7±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 107.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.29
    ACD/KOC (pH 5.5): 87.98
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.38
    ACD/KOC (pH 7.4): 130.84
    Polar Surface Area: 88 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 298.9±5.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-014  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  177.5
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.24 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 :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.1867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0368  (months      )
   Biowin4 (Primary Survey Model) :   3.1096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0898
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1262
 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):  5.08E-009 Pa (3.81E-011 mm Hg)
  Log Koa (Koawin est  ): 12.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  591 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.7229 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  4406
      Log Koc:  3.644 

 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 = 0.440 (BCF = 2.757)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+010  hours   (4.577E+008 days)
    Half-Life from Model Lake : 1.198E+011  hours   (4.993E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0258          1.39         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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