ChemSpider 2D Image | Methyl 3-amino-5-methyl-1H-pyrazole-4-carboxylate | C6H9N3O2

Methyl 3-amino-5-methyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID15251663

More details:






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

1H-Pyrazole-4-carboxylic acid, 3-amino-5-methyl-, methyl ester [ACD/Index Name]
3-Amino-5-méthyl-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-amino-5-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Methyl-3-amino-5-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
109012-96-6 [RN]
23286-71-7 [RN]
5-Amino-3-methyl-1H-pyrazole-4-carboxylic acid methyl ester
c6h9n3o2
METHYL 3-AMINO-5-METHYL-2H-PYRAZOLE-4-CARBOXYLATE
methyl 5-amino-3-methylpyrazole-4-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 335.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.5±26.5 °C
Index of Refraction: 1.590
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.16
ACD/KOC (pH 5.5): 169.63
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.20
ACD/KOC (pH 7.4): 170.43
Polar Surface Area: 81 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 117.4±3.0 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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000461 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):  1.835e+005
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4785
   Biowin6 (MITI Non-Linear Model):   0.3996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2788
 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):  0.0615 Pa (0.000461 mm Hg)
  Log Koa (Koawin est  ): 8.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3536 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00282 (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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.859E+007  hours   (3.274E+006 days)
    Half-Life from Model Lake : 8.573E+008  hours   (3.572E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.000219        7.06         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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