ChemSpider 2D Image | 5-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-diethyl-2,4-imidazolidinedione | C26H32N4O3

5-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-diethyl-2,4-imidazolidinedione

  • Molecular FormulaC26H32N4O3
  • Average mass448.557 Da
  • Monoisotopic mass448.247437 Da
  • ChemSpider ID2230707

More details:

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

2,4-Imidazolidinedione, 5-[2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethyl]-1,3-diethyl- [ACD/Index Name]
5-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-diethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-diethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5-{2-[4-(Diphénylméthyl)-1-pipérazinyl]-2-oxoéthyl}-1,3-diéthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5-[2-(4-Benzhydryl-piperazin-1-yl)-2-oxo-ethyl]-1,3-diethyl-imidazolidine-2,4-dione
5-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}-1,3-diethylimidazolidine-2,4-dione

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

MLS000050158 [DBID]
SMR000077265 [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: 585.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 238.5±25.2 °C
Index of Refraction: 1.584
Molar Refractivity: 126.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 40.50
ACD/KOC (pH 5.5): 445.50
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.24
ACD/KOC (pH 7.4): 629.67
Polar Surface Area: 64 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 377.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-015  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  16.9
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74208 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 :   2.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -17.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.6694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   3.1278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2677
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8133
 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):  4.76E-010 Pa (3.57E-012 mm Hg)
  Log Koa (Koawin est  ): 20.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+003 
       Octanol/air (Koa) model:  4.78E+007 
   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 = 166.6975 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    :  4.137E+005
      Log Koc:  5.617 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+016  hours   (2.109E+015 days)
    Half-Life from Model Lake : 5.521E+017  hours   (2.301E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       7.77e-008       1.54         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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