ChemSpider 2D Image | 3-[4-(3-Methoxy-phenyl)-piperazin-1-yl]-1-m-tolyl-pyrrolidine-2,5-dione | C22H25N3O3

3-[4-(3-Methoxy-phenyl)-piperazin-1-yl]-1-m-tolyl-pyrrolidine-2,5-dione

  • Molecular FormulaC22H25N3O3
  • Average mass379.452 Da
  • Monoisotopic mass379.189606 Da
  • ChemSpider ID2205368

More details:

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

2,5-Pyrrolidinedione, 3-[4-(3-methoxyphenyl)-1-piperazinyl]-1-(3-methylphenyl)- [ACD/Index Name]
3-[4-(3-Methoxyphenyl)-1-piperazinyl]-1-(3-methylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(3-Methoxyphenyl)-1-piperazinyl]-1-(3-methylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(3-Méthoxyphényl)-1-pipérazinyl]-1-(3-méthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(3-Methoxy-phenyl)-piperazin-1-yl]-1-m-tolyl-pyrrolidine-2,5-dione
(3R)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
3-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
3-[4-(3-methoxyphenyl)piperazinyl]-1-(3-methylphenyl)azolidine-2,5-dione
489422-09-5 [RN]
AC1MG8C2
More...

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

AJ-292/41686176 [DBID]
BAS 05289769 [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: 626.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.8±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 37.89
    ACD/KOC (pH 5.5): 403.30
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.07
    ACD/KOC (pH 7.4): 681.87
    Polar Surface Area: 53 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 303.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  74.81
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.67 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 :   5.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3430
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7180  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7329  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1725
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9110
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 13.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.2248 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.308 Min
   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    :  1.484E+004
      Log Koc:  4.171 

 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 = 0.868 (BCF = 7.374)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+010  hours   (8.279E+008 days)
    Half-Life from Model Lake : 2.168E+011  hours   (9.032E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00176         0.744        1000       
   Water     22.7            4.32e+003    1000       
   Soil      77.2            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement