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Search term: MF = 'C_{21}H_{23}ClN_{4}O_{5}'
ChemSpider 2D Image | Methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethyl-1-piperazinyl)benzoate | C21H23ClN4O5

Methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethyl-1-piperazinyl)benzoate

  • Molecular FormulaC21H23ClN4O5
  • Average mass446.884 Da
  • Monoisotopic mass446.135712 Da
  • ChemSpider ID12792935

More details:

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

3-[(4-Chloro-3-nitrobenzoyl)amino]-4-(4-éthyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethyl-1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
Methyl-3-[(4-chlor-3-nitrobenzoyl)amino]-4-(4-ethyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
3-(4-Chloro-3-nitro-benzoylamino)-4-(4-ethyl-piperazin-1-yl)-benzoic acid methyl ester
765919-74-2 [RN]
methyl 3-(4-chloro-3-nitrobenzamido)-4-(4-ethylpiperazin-1-yl)benzoate
methyl 3-{[(4-chloro-3-nitrophenyl)carbonyl]amino}-4-(4-ethylpiperazin-1-yl)benzoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 555.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 3.38
    ACD/KOC (pH 5.5): 23.99
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 130.56
    ACD/KOC (pH 7.4): 927.82
    Polar Surface Area: 108 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 330.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.69E-011 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):  0.2709
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0211
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3196
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5118
 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):  6.25E-009 Pa (4.69E-011 mm Hg)
  Log Koa (Koawin est  ): 21.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  480 
       Octanol/air (Koa) model:  3.79E+008 
   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 = 142.5943 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 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    :  9369
      Log Koc:  3.972 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.338 (BCF = 218)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.778E+015  hours   (3.657E+014 days)
    Half-Life from Model Lake : 9.576E+016  hours   (3.99E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       8.15e-009       1.8          1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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