ChemSpider 2D Image | Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate | C10H14N2O4

Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID451731

More details:

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

100852-80-0 [RN]
1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-, diethyl ester [ACD/Index Name]
1-Méthyl-1H-pyrazole-3,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester
3,5-diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-1-methyl-1H-pyrazol-3,5-dicarboxylat [German] [ACD/IUPAC Name]
MFCD02253786 [MDL number]
[100852-80-0] [RN]
1-(2,3-dimethylindol-1-yl)-3-(2-furylmethylamino)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_003325 [DBID]
ZINC00032357 [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: 331.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.3±22.3 °C
Index of Refraction: 1.527
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 158.02
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.02
Polar Surface Area: 70 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 185.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00154  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  2684
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -6.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8348
   Biowin6 (MITI Non-Linear Model):   0.8726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8976
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 7.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  1.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.00152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2982 E-12 cm3/molecule-sec
      Half-Life =     2.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.01
      Log Koc:  1.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.269 (BCF = 1.858)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+005  hours   (6370 days)
    Half-Life from Model Lake : 1.668E+006  hours   (6.95E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.121           48.5         1000       
   Water     32.3            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 615 hr

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