ChemSpider 2D Image | 4-[(3S)-3-(4-Benzyl-1-piperazinediiumyl)-2,5-dioxo-1-pyrrolidinyl]benzoate | C22H24N3O4

4-[(3S)-3-(4-Benzyl-1-piperazinediiumyl)-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC22H24N3O4
  • Average mass394.443 Da
  • Monoisotopic mass394.176147 Da
  • ChemSpider ID5337826

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(3S)-3-(4-Benzyl-1-piperazindiiumyl)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
4-[(3S)-3-(4-Benzyl-1-piperazinediiumyl)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
4-[(3S)-3-(4-Benzyl-1-pipérazinediiumyl)-2,5-dioxo-1-pyrrolidinyl]benzoate [French] [ACD/IUPAC Name]
Piperazinium, 1-[(3S)-1-(4-carboxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(phenylmethyl)-, inner salt [ACD/Index Name]

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

ZINC00821723 [DBID]

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

Density:
Boiling Point: 661.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-015  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  613.6
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1806.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.433E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -16.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.0572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9300  (months      )
   Biowin4 (Primary Survey Model) :   2.7167  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1217
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2567
 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):  7.53E-010 Pa (5.65E-012 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+003 
       Octanol/air (Koa) model:  7.31E+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 = 228.9079 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   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    :  1530
      Log Koc:  3.185 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+015  hours   (7.946E+013 days)
    Half-Life from Model Lake :  2.08E+016  hours   (8.668E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.07e-006       1.12         1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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