ChemSpider 2D Image | Diethyl {[(1-methyl-1H-pyrazol-5-yl)amino]methylene}malonate | C12H17N3O4

Diethyl {[(1-methyl-1H-pyrazol-5-yl)amino]methylene}malonate

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID2057966

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

{[(1-Méthyl-1H-pyrazol-5-yl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-diethyl 2-{[(1-methyl-1H-pyrazol-5-yl)amino]methylidene}propanedioate
37799-77-2 [RN]
Diethyl {[(1-methyl-1H-pyrazol-5-yl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{[(1-methyl-1H-pyrazol-5-yl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(1-methyl-1H-pyrazol-5-yl)amino]methylene]-, diethyl ester [ACD/Index Name]
1,3-DIETHYL 2-{[(2-METHYLPYRAZOL-3-YL)AMINO]METHYLIDENE}PROPANEDIOATE
Diethyl 2-(((1-methyl-1H-pyrazol-5-yl)amino)methylene)malonate
DIETHYL 2-([(1-METHYL-1H-PYRAZOL-5-YL)AMINO]METHYLENE)MALONATE
diethyl 2-{[(1-methyl-1H-pyrazol-5-yl)amino]methylene}malonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02574917 [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: 358.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.3±27.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.05
    ACD/KOC (pH 5.5): 77.33
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 77.45
    Polar Surface Area: 82 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 222.5±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  5464
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5026e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5694
   Biowin6 (MITI Non-Linear Model):   0.4162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4509
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8465 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00736 (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 :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.263E+009  hours   (9.429E+007 days)
    Half-Life from Model Lake : 2.469E+010  hours   (1.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.78e-006       1.21         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

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