ChemSpider 2D Image | Isopropyl 4-amino-1-ethyl-1H-pyrazole-3-carboxylate | C9H15N3O2

Isopropyl 4-amino-1-ethyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC9H15N3O2
  • Average mass197.234 Da
  • Monoisotopic mass197.116425 Da
  • ChemSpider ID3902395

More details:






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

1H-Pyrazole-3-carboxylic acid, 4-amino-1-ethyl-, 1-methylethyl ester [ACD/Index Name]
4-Amino-1-éthyl-1H-pyrazole-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-amino-1-ethyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Isopropyl-4-amino-1-ethyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid is
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid isopropyl ester
4-Amino-1-ethyl-1H-pyrazole-3-carboxylic acid isopropyl ester
956234-31-4 [RN]
AC1NFWNR
AGN-PC-0LFZ89
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02536958 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 318.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 146.3±22.3 °C
Index of Refraction: 1.554
Molar Refractivity: 52.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 257.76
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 257.80
Polar Surface Area: 70 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 162.4±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  7347
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3414e+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 :   4.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.206E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -7.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.9153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3196
   Biowin6 (MITI Non-Linear Model):   0.1915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2561
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 8.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5398 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.23
      Log Koc:  1.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+006  hours   (8.157E+004 days)
    Half-Life from Model Lake : 2.136E+007  hours   (8.899E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00896         1.25         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 584 hr




                    

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