ChemSpider 2D Image | Ethyl 4-({[1-(ethylcarbamoyl)-3-oxo-2-piperazinyl]acetyl}amino)benzoate | C18H24N4O5

Ethyl 4-({[1-(ethylcarbamoyl)-3-oxo-2-piperazinyl]acetyl}amino)benzoate

  • Molecular FormulaC18H24N4O5
  • Average mass376.407 Da
  • Monoisotopic mass376.174683 Da
  • ChemSpider ID2239419

More details:

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

4-({2-[1-(Éthylcarbamoyl)-3-oxo-2-pipérazinyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[1-[(ethylamino)carbonyl]-3-oxo-2-piperazinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[1-(ethylcarbamoyl)-3-oxo-2-piperazinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[1-(ethylcarbamoyl)-3-oxo-2-piperazinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
1009688-47-4 [RN]
4-[[2-[1-(ethylcarbamoyl)-3-keto-piperazin-2-yl]acetyl]amino]benzoic acid ethyl ester
4-[2-(1-Ethylcarbamoyl-3-oxo-piperazin-2-yl)-acetylamino]-benzoic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
benzoic acid, 4-[[[1-[(ethylamino)carbonyl]-3-oxo-2-piperazinyl]acetyl]amino]-, ethyl ester
ethyl 4-({[1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl}amino)benzoate

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

MLS000051333 [DBID]
SMR000079429 [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: 747.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±3.0 kJ/mol
    Flash Point: 406.0±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 74.46
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.89
    ACD/KOC (pH 7.4): 74.46
    Polar Surface Area: 117 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 299.6±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) =  -0.16
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  651.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  283.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.48E-015  (Modified Grain method)
        Subcooled liquid VP: 3.25E-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):  284.8
           log Kow used: -0.16 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2068e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.791E-018 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.16  (KowWin est)
      Log Kaw used:  -21.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.073
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1628
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3991  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9445  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4231
       Biowin6 (MITI Non-Linear Model):   0.1222
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7913
     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):  4.33E-010 Pa (3.25E-012 mm Hg)
      Log Koa (Koawin est  ): 21.073
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.92E+003 
           Octanol/air (Koa) model:  2.9E+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 =  52.5899 E-12 cm3/molecule-sec
          Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.441 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    :  242.6
          Log Koc:  2.385 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.16 (estimated)
     Volatilization from Water:
        Henry LC:  1.43E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.944E+019  hours   (3.31E+018 days)
        Half-Life from Model Lake : 8.666E+020  hours   (3.611E+019 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.11e-010       4.88         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 979 hr

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