ChemSpider 2D Image | ETHYL 5-AMINO-1-METHYLPYRAZOLE-4-CARBOXYLATE | C7H11N3O2

ETHYL 5-AMINO-1-METHYLPYRAZOLE-4-CARBOXYLATE

  • Molecular FormulaC7H11N3O2
  • Average mass169.181 Da
  • Monoisotopic mass169.085129 Da
  • ChemSpider ID238616

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-methyl-, ethyl ester [ACD/Index Name]
31037-02-2 [RN]
5-Amino-1-méthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-1-methyl pyrazole-4-carboxylate
Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
ETHYL 5-AMINO-1-METHYLPYRAZOLE-4-CARBOXYLATE
Ethyl-5-amino-1-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[31037-02-2] [RN]
1-METHYL-4-ETHOXYCARBONYL-5-AMINOPYRAZOLE
2163-00-0 [RN]
More...

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

MFCD00051652 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003833 [DBID]
MFCD00005238 [DBID]
NSC114767 [DBID]
NSC221274 [DBID]
ZINC00079732 [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: 300.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.5±22.3 °C
Index of Refraction: 1.571
Molar Refractivity: 43.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.20
ACD/KOC (pH 5.5): 156.90
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 156.96
Polar Surface Area: 70 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 131.0±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000784  (Modified Grain method)
    Subcooled liquid VP: 0.00326 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):  6.022e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1416e+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 :   2.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -8.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8306  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4533
   Biowin6 (MITI Non-Linear Model):   0.3658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5015
 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):  0.435 Pa (0.00326 mm Hg)
  Log Koa (Koawin est  ): 8.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-006 
       Octanol/air (Koa) model:  2.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000249 
       Mackay model           :  0.000552 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1274 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000401 (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 :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.2E+006  hours   (1.333E+005 days)
    Half-Life from Model Lake : 3.491E+007  hours   (1.454E+006 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       0.00556         17           1000       
   Water     38.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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