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Search term: MF = 'C_{24}H_{27}N_{3}O_{4}'

ChemSpider 2D Image | 4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-(4-methylphenyl)-2-pyrrolidinone | C24H27N3O4

4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-(4-methylphenyl)-2-pyrrolidinone

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2235803

More details:






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

2-Pyrrolidinone, 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl]-1-(4-methylphenyl)- [ACD/Index Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-(4-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-(4-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]carbonyl}-1-(4-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-1-p-tolyl-pyrrolidin-2-one
4-(4-piperonylpiperazine-1-carbonyl)-1-(p-tolyl)-2-pyrrolidone
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-1-(4-methylphenyl)pyrrolidin-2-one
710972-82-0 [RN]
MFCD05668549
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09535829 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 360.9±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 156.65
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.42
ACD/KOC (pH 7.4): 351.09
Polar Surface Area: 62 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 322.1±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  963.7
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -13.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1219
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8123  (months      )
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6377
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  39 
   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 = 425.3806 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.104 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    :  553
      Log Koc:  2.743 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+012  hours   (1.21E+011 days)
    Half-Life from Model Lake : 3.167E+013  hours   (1.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.33e-005       0.498        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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