ChemSpider 2D Image | Methyl 3-(1-{[(2-ethoxy-2-oxoethoxy)amino](3H-pyrazol-3-ylidene)acetyl}-4-piperidinyl)-2-oxo-1,3-oxazolidine-4-carboxylate | C19H25N5O8

Methyl 3-(1-{[(2-ethoxy-2-oxoethoxy)amino](3H-pyrazol-3-ylidene)acetyl}-4-piperidinyl)-2-oxo-1,3-oxazolidine-4-carboxylate

  • Molecular FormulaC19H25N5O8
  • Average mass451.431 Da
  • Monoisotopic mass451.170319 Da
  • ChemSpider ID5205549

More details:

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

3-(1-{2-[(2-Éthoxy-2-oxoéthoxy)amino]-2-(3H-pyrazol-3-ylidène)acétyl}-4-pipéridinyl)-2-oxo-1,3-oxazolidine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Oxazolidinecarboxylic acid, 3-[1-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-(3H-pyrazol-3-ylidene)acetyl]-4-piperidinyl]-2-oxo-, methyl ester [ACD/Index Name]
Methyl 3-(1-{[(2-ethoxy-2-oxoethoxy)amino](3H-pyrazol-3-ylidene)acetyl}-4-piperidinyl)-2-oxo-1,3-oxazolidine-4-carboxylate [ACD/IUPAC Name]
Methyl-3-(1-{[(2-ethoxy-2-oxoethoxy)amino](3H-pyrazol-3-yliden)acetyl}-4-piperidinyl)-2-oxo-1,3-oxazolidin-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 619.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.6±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.38
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.38
Polar Surface Area: 148 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 301.7±7.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  23.25
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3229e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -16.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9288
   Biowin2 (Non-Linear Model)     :   0.5594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   4.0006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1635
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 18.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  2.66E+005 
   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 = 143.6264 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  548.2
      Log Koc:  2.739 

 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 = 0.531 (BCF = 3.399)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+015  hours   (5.766E+013 days)
    Half-Life from Model Lake :  1.51E+016  hours   (6.29E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.8e-008        1.7          1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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