ChemSpider 2D Image | 1-Methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide | C11H15N5O

1-Methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC11H15N5O
  • Average mass233.270 Da
  • Monoisotopic mass233.127655 Da
  • ChemSpider ID566934

More details:

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

1H-Pyrazole-5-carboxamide, 1-methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
1-Methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Méthyl-N-(1,3,5-triméthyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(1-methylpyrazol-5-yl)-N-(1,3,5-trimethylpyrazol-4-yl)carboxamide
2-Methyl-2H-pyrazole-3-carboxylic acid (1,3,5-trimethyl-1H-pyrazol-4-yl)-amide
2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide

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

AK-968/11283305 [DBID]
BAS 00614155 [DBID]
BIM-0025952.P001 [DBID]
CBMicro_026129 [DBID]
MLS000035911 [DBID]
SMR000009246 [DBID]
ZINC00113621 [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: 311.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 141.9±27.9 °C
Index of Refraction: 1.636
Molar Refractivity: 65.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.66
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.79
Polar Surface Area: 65 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 182.2±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-006 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):  1110
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2450
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8253
 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):  0.000423 Pa (3.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0071 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3613 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.283 (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 = 0.581 (BCF = 3.806)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+009  hours   (1.172E+008 days)
    Half-Life from Model Lake : 3.068E+010  hours   (1.278E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.61e-006       3.7          1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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