ChemSpider 2D Image | 2-{2-[(2,3-Dichlorophenyl)amino]-2-oxoethyl}-N-ethyl-3-oxo-1-piperazinecarboxamide | C15H18Cl2N4O3

2-{2-[(2,3-Dichlorophenyl)amino]-2-oxoethyl}-N-ethyl-3-oxo-1-piperazinecarboxamide

  • Molecular FormulaC15H18Cl2N4O3
  • Average mass373.234 Da
  • Monoisotopic mass372.075592 Da
  • ChemSpider ID13053292

More details:

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

2-{2-[(2,3-Dichlorophenyl)amino]-2-oxoethyl}-N-ethyl-3-oxo-1-piperazinecarboxamide [ACD/IUPAC Name]
2-{2-[(2,3-Dichlorophényl)amino]-2-oxoéthyl}-N-éthyl-3-oxo-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
2-{2-[(2,3-Dichlorphenyl)amino]-2-oxoethyl}-N-ethyl-3-oxo-1-piperazincarboxamid [German] [ACD/IUPAC Name]
2-Piperazineacetamide, N-(2,3-dichlorophenyl)-1-[(ethylamino)carbonyl]-3-oxo- [ACD/Index Name]
2-[(2,3-Dichloro-phenylcarbamoyl)-methyl]-3-oxo-piperazine-1-carboxylic acid ethylamide
2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethyl}-N-ethyl-3-oxopiperazine-1-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.5±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 131.50
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 131.50
Polar Surface Area: 91 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 269.1±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  295.5
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -19.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.2810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8527  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6187
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  4.62E+006 
   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 =  49.4646 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 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    :  767.5
      Log Koc:  2.885 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+018  hours   (5.128E+016 days)
    Half-Life from Model Lake : 1.343E+019  hours   (5.595E+017 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       1.33e-009       5.19         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement