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ChemSpider 2D Image | 1-Methyl-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide | C10H10N4O

1-Methyl-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC10H10N4O
  • Average mass202.213 Da
  • Monoisotopic mass202.085464 Da
  • ChemSpider ID564328

More details:

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

1H-Pyrazole-5-carboxamide, 1-methyl-N-3-pyridinyl- [ACD/Index Name]
1-Methyl-N-(3-pyridinyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Méthyl-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
(1-methylpyrazol-5-yl)-N-(3-pyridyl)carboxamide
1-methyl-N-3-pyridinyl-1H-pyrazole-5-carboxamide
2HH
2-Methyl-2H-pyrazole-3-carboxylic acid pyridin-3-ylamide
2-METHYL-N-(PYRIDIN-3-YL)PYRAZOLE-3-CARBOXAMIDE

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

BAS 03022014 [DBID]
MLS000072660 [DBID]
SMR000011777 [DBID]
ZINC00138552 [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: 294.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.7±20.4 °C
Index of Refraction: 1.646
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.93
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.20
Polar Surface Area: 60 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 157.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  3131
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9579e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2534
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2571
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3094 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.28
      Log Koc:  1.548 

 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 = 0.322 (BCF = 2.101)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+010  hours   (1.483E+009 days)
    Half-Life from Model Lake : 3.881E+011  hours   (1.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.04e-007       7.27         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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