ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-({3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}amino)-2,5-pyrrolidinedione | C23H26Cl2N4O2

1-(4-Chlorophenyl)-3-({3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}amino)-2,5-pyrrolidinedione

  • Molecular FormulaC23H26Cl2N4O2
  • Average mass461.384 Da
  • Monoisotopic mass460.143280 Da
  • ChemSpider ID2876339

More details:

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

1-(4-Chlorophenyl)-3-({3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}amino)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-({3-[4-(3-chlorophényl)-1-pipérazinyl]propyl}amino)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-({3-[4-(3-chlorphenyl)-1-piperazinyl]propyl}amino)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-chlorophenyl)-3-[[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]amino]- [ACD/Index Name]
1-(4-chlorophenyl)-3-({3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}amino)pyrrolidine-2,5-dione
1-(4-Chloro-phenyl)-3-{3-[4-(3-chloro-phenyl)-piperazin-1-yl]-propylamino}-pyrrolidine-2,5-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 682.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 17.65
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 63.66
ACD/KOC (pH 7.4): 588.99
Polar Surface Area: 56 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 334.8±5.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  6.571
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.333 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 :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.223E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2812  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3187  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4595
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1870
 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):  7.6E-010 Pa (5.7E-012 mm Hg)
  Log Koa (Koawin est  ): 16.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  1.46E+004 
   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 = 336.7611 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.868 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    :  2.161E+005
      Log Koc:  5.335 

 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 = 1.359 (BCF = 22.85)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.55E+012  hours   (2.729E+011 days)
    Half-Life from Model Lake : 7.146E+013  hours   (2.977E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00015         0.762        1000       
   Water     9.9             4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.31e+003 hr

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