ChemSpider 2D Image | 2-Methyl-2-propanyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate | C9H15N3O2

2-Methyl-2-propanyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate

  • Molecular FormulaC9H15N3O2
  • Average mass197.234 Da
  • Monoisotopic mass197.116425 Da
  • ChemSpider ID9496491

More details:






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

1H-Pyrazole-1-carboxylic acid, 3-amino-5-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-amino-5-methyl-1H-pyrazole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-amino-5-methyl-1H-pyrazol-1-carboxylat [German] [ACD/IUPAC Name]
3-Amino-5-méthyl-1H-pyrazole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
[578008-32-9]
1H-PYRAZOLE-1-CARBOXYLIC ACID 3-AMINO-5-METHYL-,TERT-BUTYL ESTER
1-N-(tert-bitoxycarbonyl)-3-amino-5-methylpyrazole
3-Amino-1-Boc-5-methyl-1H-pyrazole
578008-32-9 [RN]
http://en.atomaxchem.com/578008-32-9.html
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 322.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.0±25.7 °C
Index of Refraction: 1.541
Molar Refractivity: 52.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.49
ACD/KOC (pH 5.5): 147.00
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 147.36
Polar Surface Area: 70 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 166.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000263  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  2203
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.97e+005 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 :   5.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -6.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2906
   Biowin2 (Non-Linear Model)     :   0.0549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4819
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 8.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  3.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6378 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.66
      Log Koc:  1.028 

 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 = 0.483 (BCF = 3.041)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+005  hours   (6380 days)
    Half-Life from Model Lake : 1.671E+006  hours   (6.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0358          1.28         1000       
   Water     35.3            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 933 hr




                    

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