ChemSpider 2D Image | Ethyl N-[(4-formyl-1-piperazinyl)carbonyl]glycinate | C10H17N3O4

Ethyl N-[(4-formyl-1-piperazinyl)carbonyl]glycinate

  • Molecular FormulaC10H17N3O4
  • Average mass243.260 Da
  • Monoisotopic mass243.121902 Da
  • ChemSpider ID3041580

More details:

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

Ethyl N-[(4-formyl-1-piperazinyl)carbonyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(4-formyl-1-piperazinyl)carbonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(4-formyl-1-piperazinyl)carbonyl]-, ethyl ester [ACD/Index Name]
N-[(4-Formyl-1-pipérazinyl)carbonyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
1023021-15-9 [RN]
ETHYL 2-((4-FORMYLPIPERAZINYL)CARBONYLAMINO)ACETATE
ethyl 2-[(4-formylpiperazine-1-carbonyl)amino]acetate
ethyl 2-[(4-formylpiperazinyl)carbonylamino]acetate
MFCD06199178 [MDL number]
MS-8573

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.00
Polar Surface Area: 79 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 188.2±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-007  (Modified Grain method)
    Subcooled liquid VP: 7.06E-006 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):  1.528e+004
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0161
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6369
   Biowin6 (MITI Non-Linear Model):   0.6591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0676
 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):  0.000941 Pa (7.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6372 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.386E+012  hours   (2.661E+011 days)
    Half-Life from Model Lake : 6.966E+013  hours   (2.903E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.29e-009       5.07         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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