ChemSpider 2D Image | 4-Ethyl 2-{2-[(1-isopropyl-1H-pyrazol-5-yl)amino]-2-oxoethyl} 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate | C18H24N4O5

4-Ethyl 2-{2-[(1-isopropyl-1H-pyrazol-5-yl)amino]-2-oxoethyl} 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC18H24N4O5
  • Average mass376.407 Da
  • Monoisotopic mass376.174683 Da
  • ChemSpider ID5950418

More details:






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

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 4-ethyl 2-[2-[[1-(1-methylethyl)-1H-pyrazol-5-yl]amino]-2-oxoethyl] ester [ACD/Index Name]
3,5-Diméthyl-1H-pyrrole-2,4-dicarboxylate de 4-éthyle et de 2-{2-[(1-isopropyl-1H-pyrazol-5-yl)amino]-2-oxoéthyle} [French] [ACD/IUPAC Name]
4-Ethyl 2-{2-[(1-isopropyl-1H-pyrazol-5-yl)amino]-2-oxoethyl} 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
4-Ethyl-2-{2-[(1-isopropyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-3,5-dimethyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]

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

ZINC05326537 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.12
ACD/KOC (pH 5.5): 743.95
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.15
ACD/KOC (pH 7.4): 744.29
Polar Surface Area: 115 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 290.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4.44E-009 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):  36.44
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1808.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2362
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5552
   Biowin6 (MITI Non-Linear Model):   0.2910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6751
 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):  5.92E-007 Pa (4.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07 
       Octanol/air (Koa) model:  1.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3290 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.8
      Log Koc:  2.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E-001  L/mol-sec
  Kb Half-Life at pH 8:      61.439  days   
  Kb Half-Life at pH 7:       1.682  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.166 (BCF = 14.66)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+014  hours   (5.084E+012 days)
    Half-Life from Model Lake : 1.331E+015  hours   (5.546E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.36e-008       1.25         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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