ChemSpider 2D Image | Ethyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate | C7H8N4O2

Ethyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID497959

More details:






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

1H-Pyrazole-1-carboxylic acid, 5-amino-4-cyano-, ethyl ester [ACD/Index Name]
5-Amino-4-cyano-1H-pyrazole-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-4-cyan-1H-pyrazol-1-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrazole-1-carboxylic acid, 5-amino-4-cyano-, ethyl ester (9CI)
1H-PYRAZOLE-1-CARBOXYLICACID, 5-AMINO-4-CYANO-, ETHYL ESTER
220131-58-8 [RN]
5-Amino-4-cyano-1-ethoxycarbonylpyrazole
ethyl 5-amino-4-cyanopyrazolecarboxylate

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

TimTec1_004681 [DBID]
ZINC00053629 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 384.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±30.7 °C
Index of Refraction: 1.619
Molar Refractivity: 45.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.48
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.48
Polar Surface Area: 94 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 128.7±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  1.955e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5868e+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 :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4093
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 9.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.000373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3821 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.943E+007  hours   (1.226E+006 days)
    Half-Life from Model Lake : 3.211E+008  hours   (1.338E+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       0.00037         27.4         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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