ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-1H-pyrazole-5-carboxamide | C12H13N3O

N-(2,4-Dimethylphenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID593146

More details:

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

1H-Pyrazole-5-carboxamide, N-(2,4-dimethylphenyl)- [ACD/Index Name]
305346-15-0 [RN]
N-(2,4-Dimethylphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-pyrazole-3-carboxamide, N-(2,4-dimethylphenyl)
1H-Pyrazole-3-carboxylic acid (2,4-dimethyl-phenyl)-amide
MFCD02128530 [MDL number]
N-(2,4-dimethylphenyl)pyrazol-3-ylcarboxamide

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

BAS 02559298 [DBID]
ZINC00045765 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 322.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.0±26.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.64
    ACD/KOC (pH 5.5): 354.92
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.61
    ACD/KOC (pH 7.4): 354.43
    Polar Surface Area: 58 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 172.4±3.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.89E-007 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):  804.7
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.793E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3224
   Biowin6 (MITI Non-Linear Model):   0.1697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9525
 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):  0.000119 Pa (8.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7479 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.14
      Log Koc:  1.757 

 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 = 0.793 (BCF = 6.214)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.422E+008  hours   (3.509E+007 days)
    Half-Life from Model Lake : 9.187E+009  hours   (3.828E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.24e-005       4.96         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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