ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-1-(3,5-dichlorophenyl)-2,5-pyrrolidinedione | C22H22Cl2N2O2

3-(4-Benzyl-1-piperidinyl)-1-(3,5-dichlorophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H22Cl2N2O2
  • Average mass417.328 Da
  • Monoisotopic mass416.105835 Da
  • ChemSpider ID2128678

More details:

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

2,5-Pyrrolidinedione, 1-(3,5-dichlorophenyl)-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-(3,5-dichlorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-(3,5-dichlorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-(3,5-dichlorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-benzylpiperidin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
3-(4-Benzyl-piperidin-1-yl)-1-(3,5-dichloro-phenyl)-pyrrolidine-2,5-dione
333398-92-8 [RN]

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

BAS 00485365 [DBID]
BIM-0024361.P001 [DBID]
CBMicro_024531 [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: 621.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.6±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 266.86
    ACD/KOC (pH 5.5): 926.94
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2901.20
    ACD/KOC (pH 7.4): 10077.23
    Polar Surface Area: 41 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 310.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  0.3665
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35735 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 :   7.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1615
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5633  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4684
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2315
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 12.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4656 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 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    :  1.081E+005
      Log Koc:  5.034 

 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 = 2.739 (BCF = 548.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+007  hours   (6.365E+005 days)
    Half-Life from Model Lake : 1.666E+008  hours   (6.943E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0155          1.81         1000       
   Water     5.53            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  7.83            3.89e+004    0          
     Persistence Time: 5.07e+003 hr

    Click to predict properties on the Chemicalize site


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