ChemSpider 2D Image | 1-(4-Piperidin-1-yl-phenyl)-pyrrole-2,5-dione | C15H16N2O2

1-(4-Piperidin-1-yl-phenyl)-pyrrole-2,5-dione

  • Molecular FormulaC15H16N2O2
  • Average mass256.300 Da
  • Monoisotopic mass256.121185 Da
  • ChemSpider ID447420

More details:

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

1-(4-piperidin-1-ylphenyl)-1H-pyrrole-2,5-dione
1-(4-Piperidin-1-yl-phenyl)-pyrrole-2,5-dione
1-[4-(1-Piperidinyl)phenyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[4-(1-Piperidinyl)phenyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[4-(1-Pipéridinyl)phényl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-[4-(piperidin-1-yl)phenyl]-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
1-(4-piperidinophenyl)-3-pyrroline-2,5-quinone
1-(4-piperidylphenyl)azoline-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS187852 [DBID]
AIDS-187852 [DBID]
BAS 03571325 [DBID]
BIM-0031006.P001 [DBID]
CBMicro_030750 [DBID]
ZINC00053681 [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: 448.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 209.9±16.4 °C
    Index of Refraction: 1.620
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 80.34
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.39
    ACD/KOC (pH 7.4): 83.47
    Polar Surface Area: 41 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 202.5±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):  467.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-007 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):  185.9
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.098E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.0545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3676
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 10.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.00295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5287 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.3
      Log Koc:  2.896 

 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 = 1.166 (BCF = 14.66)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+006  hours   (7.3E+004 days)
    Half-Life from Model Lake : 1.911E+007  hours   (7.964E+005 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       0.0251          2.42         1000       
   Water     18.3            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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