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Search term: MF = 'C_{21}H_{29}N_{3}O_{4}'
ChemSpider 2D Image | 4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-butyl-2-pyrrolidinone | C21H29N3O4

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

  • Molecular FormulaC21H29N3O4
  • Average mass387.473 Da
  • Monoisotopic mass387.215820 Da
  • ChemSpider ID21276630

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-butyl- [ACD/Index Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-butyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-butyl-2-pyrrolidinone [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]carbonyl}-1-butyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-1-butyl-pyrrolidin-2-one
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-butylpyrrolidin-2-one
4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-1-butylpyrrolidin-2-one
4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-1-butyl-2-pyrrolidinone
4-{[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]carbonyl}-1-butylpyrrolidin-2-one
897748-97-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 578.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 4.37
    ACD/KOC (pH 5.5): 79.29
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.73
    ACD/KOC (pH 7.4): 176.58
    Polar Surface Area: 62 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 312.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  267.4
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  900.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1504
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1618  (months      )
   Biowin4 (Primary Survey Model) :   3.8349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3864
   Biowin6 (MITI Non-Linear Model):   0.1178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4321
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  5.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0963 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+004
      Log Koc:  4.096 

 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 = 0.324 (BCF = 2.111)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.946E+014  hours   (2.061E+013 days)
    Half-Life from Model Lake : 5.396E+015  hours   (2.248E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.89e-008       1.24         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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