ChemSpider 2D Image | Methyl 2-({[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}amino)benzoate | C19H20N4O5

Methyl 2-({[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}amino)benzoate

  • Molecular FormulaC19H20N4O5
  • Average mass384.386 Da
  • Monoisotopic mass384.143372 Da
  • ChemSpider ID2230583

More details:

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

2-({[4-(4-Nitrophényl)-1-pipérazinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-(4-nitrophenyl)-1-piperazinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
2-{[4-(4-Nitro-phenyl)-piperazine-1-carbonyl]-amino}-benzoic acid methyl ester
708245-23-2 [RN]
methyl 2-({[4-(4-nitrophenyl)piperazin-1-yl]carbonyl}amino)benzoate
methyl 2-(4-(4-nitrophenyl)piperazine-1-carboxamido)benzoate
methyl 2-{[4-(4-nitrophenyl)piperazinyl]carbonylamino}benzoate
MFCD04289262

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

ZINC05062907 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.1±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.00
    ACD/KOC (pH 5.5): 2098.41
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.02
    ACD/KOC (pH 7.4): 2098.54
    Polar Surface Area: 108 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 281.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.4843
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19334 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.115E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -15.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2284
   Biowin2 (Non-Linear Model)     :   0.0430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0655  (months      )
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2151
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6041
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 19.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  4.6E+006 
   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 =  64.0274 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 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    :  4569
      Log Koc:  3.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.462 (BCF = 289.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.833E+013  hours   (2.847E+012 days)
    Half-Life from Model Lake : 7.454E+014  hours   (3.106E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       7.38e-008       4.01         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement