ChemSpider 2D Image | N,1,5-Trimethyl-1H-pyrazole-3-carboxamide | C7H11N3O

N,1,5-Trimethyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID12306077

More details:






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

136678-94-9 [RN]
1H-Pyrazole-3-carboxamide, N,1,5-trimethyl- [ACD/Index Name]
N,1,5-Trimethyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N,1,5-Trimethyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N,1,5-Triméthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
[136678-94-9] [RN]
1H-Pyrazole-3-carboxamide, N,1,5-trimethyl- (9CI)
1H-PYRAZOLE-3-CARBOXAMIDE,N,1,5-TRIMETHYL-
1H-Pyrazole-3-carboxamide,N,1,5-trimethyl-(9CI)
DS-9811
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 309.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 141.0±24.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 42.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.93
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.17
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.17
    Polar Surface Area: 47 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 38.0±7.0 dyne/cm
    Molar Volume: 131.5±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) =  1.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  323.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  115.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.85E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000543 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):  1.014e+004
           log Kow used: 1.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.8114e+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 :   7.84E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.362E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.01  (KowWin est)
      Log Kaw used:  -8.494  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.504
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9394
       Biowin2 (Non-Linear Model)     :   0.9837
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7316  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7636  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4335
       Biowin6 (MITI Non-Linear Model):   0.3671
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3581
     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):  0.0724 Pa (0.000543 mm Hg)
      Log Koa (Koawin est  ): 9.504
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.14E-005 
           Octanol/air (Koa) model:  0.000783 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00149 
           Mackay model           :  0.0033 
           Octanol/air (Koa) model:  0.059 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.9430 E-12 cm3/molecule-sec
          Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.794 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.78
          Log Koc:  1.071 
    
     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 = 0.075 (BCF = 1.189)
           log Kow used: 1.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.243E+006  hours   (3.851E+005 days)
        Half-Life from Model Lake : 1.008E+008  hours   (4.201E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.00101         5.59         1000       
       Water     40.5            900          1000       
       Soil      59.4            1.8e+003     1000       
       Sediment  0.0858          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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