ChemSpider 2D Image | Methyl 3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-5-nitrobenzoate | C21H23N3O5

Methyl 3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-5-nitrobenzoate

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID1126735

More details:

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

3-{[4-(2,3-Diméthylphényl)-1-pipérazinyl]carbonyl}-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-5-nitrobenzoat [German] [ACD/IUPAC Name]
3-[4-(2,3-Dimethyl-phenyl)-piperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester
349440-02-4 [RN]
methyl 3-(4-(2,3-dimethylphenyl)piperazine-1-carbonyl)-5-nitrobenzoate
methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate
methyl 3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}-5-nitrobenzoate
methyl 3-{[4-(2,3-dimethylphenyl)piperazino]carbonyl}-5-nitrobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01180850 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 301.56
    ACD/KOC (pH 5.5): 2070.29
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.30
    ACD/KOC (pH 7.4): 2075.39
    Polar Surface Area: 96 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 312.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  2.429
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.382E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -14.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5417
   Biowin2 (Non-Linear Model)     :   0.6361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8328  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7246
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 17.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  4.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.2780 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3572
      Log Koc:  3.553 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.758 (BCF = 57.33)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.188E+012  hours   (2.161E+011 days)
    Half-Life from Model Lake : 5.659E+013  hours   (2.358E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.93e-007       1.04         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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