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ChemSpider 2D Image | 3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-chlorobenzyl)-2,5-pyrrolidinedione | C23H24ClN3O4

3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-chlorobenzyl)-2,5-pyrrolidinedione

  • Molecular FormulaC23H24ClN3O4
  • Average mass441.907 Da
  • Monoisotopic mass441.145538 Da
  • ChemSpider ID4341277

More details:






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

2,5-Pyrrolidinedione, 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-[(4-chlorophenyl)methyl]- [ACD/Index Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-chlorbenzyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-chlorobenzyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-(4-chlorobenzyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-(4-chloro-benzyl)-pyrrolidine-2,5-dione
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-chlorobenzyl)pyrrolidine-2,5-dione
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
381184-75-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD02108683

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

BIM-0044546.P001 [DBID]
CBMicro_044619 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.3±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 51.08
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.35
ACD/KOC (pH 7.4): 491.61
Polar Surface Area: 62 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 314.7±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  153.8
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26275 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.070E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7505
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4493  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4947
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  676 
   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 = 513.2214 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.005 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  2486
      Log Koc:  3.395 

 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 = 0.235 (BCF = 1.719)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.547E+012  hours   (3.561E+011 days)
    Half-Life from Model Lake : 9.324E+013  hours   (3.885E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000177        0.426        1000       
   Water     43.8            4.32e+003    1000       
   Soil      56.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr




                    

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