ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-1-(2,2-diphenylethyl)-2,5-pyrrolidinedione | C30H32N2O2

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

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID3437110

More details:

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

2,5-Pyrrolidinedione, 1-(2,2-diphenylethyl)-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-(2,2-diphenylethyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-(2,2-diphenylethyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-(2,2-diphényléthyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2,2-diphenylethyl)-3-[4-benzylpiperidyl]azolidine-2,5-dione
3-(4-benzylpiperidin-1-yl)-1-(2,2-diphenylethyl)pyrrolidine-2,5-dione
3-(4-Benzyl-piperidin-1-yl)-1-(2,2-diphenyl-ethyl)-pyrrolidine-2,5-dione

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

A2326/0098102 [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: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 268.8±23.9 °C
Index of Refraction: 1.616
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 4307.88
ACD/KOC (pH 5.5): 10334.07
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11946.68
ACD/KOC (pH 7.4): 28658.63
Polar Surface Area: 41 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 384.4±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-012 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):  0.01959
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023809 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 :   5.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.7131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8605  (months      )
   Biowin4 (Primary Survey Model) :   2.7844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4884
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7140
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  5.71E+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 = 166.6694 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 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    :  2.381E+007
      Log Koc:  7.377 

 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 = 3.686 (BCF = 4856)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.368E+009  hours   (9.867E+007 days)
    Half-Life from Model Lake : 2.583E+010  hours   (1.076E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.02            1.54         1000       
   Water     4.2             1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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