ChemSpider 2D Image | Ethyl oxo[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetate | C10H15N3O3

Ethyl oxo[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetate

  • Molecular FormulaC10H15N3O3
  • Average mass225.244 Da
  • Monoisotopic mass225.111343 Da
  • ChemSpider ID2057521

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

Acetic acid, 2-oxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]-, ethyl ester [ACD/Index Name]
Ethyl oxo[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetate [ACD/IUPAC Name]
Ethyl-oxo[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetat [German] [ACD/IUPAC Name]
Oxo[(1,3,5-triméthyl-1H-pyrazol-4-yl)amino]acétate d'éthyle [French] [ACD/IUPAC Name]
648408-64-4 [RN]
AC1MCRK6
AGN-PC-0KKY37
CTK6F3448
ethyl [(trimethyl-1H-pyrazol-4-yl)carbamoyl]formate
ethyl 2-oxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02156758 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.553
    Molar Refractivity: 58.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.07
    ACD/KOC (pH 5.5): 58.54
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.07
    ACD/KOC (pH 7.4): 58.60
    Polar Surface Area: 73 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 182.9±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  797.7
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1340
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6455
   Biowin6 (MITI Non-Linear Model):   0.6077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4366
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0697 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (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]:
    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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.286E+008  hours   (1.786E+007 days)
    Half-Life from Model Lake : 4.676E+009  hours   (1.948E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.98e-005       6.74         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

    Click to predict properties on the Chemicalize site


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