ChemSpider 2D Image | 3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide | C11H18N4O3

3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID801152

More details:

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

1H-Pyrazole-5-carboxamide, 3-(1,1-dimethylethyl)-N,N,1-trimethyl-4-nitro- [ACD/Index Name]
3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide
5-tert-Butyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid dimethylamide
N,N,1-Trimethyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N,N,1-Trimethyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N,N,1-Triméthyl-3-(2-méthyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
376614-82-3 [RN]
5-tert-butyl-N,N,2-trimethyl-4-nitropyrazole-3-carboxamide

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

MLS000588919 [DBID]
SMR000212475 [DBID]
ZINC00504262 [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: 429.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.4±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 67.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.06
    ACD/KOC (pH 5.5): 77.43
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 77.43
    Polar Surface Area: 84 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 210.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  315.3
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3638.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.1050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0353
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7575
 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):  0.00439 Pa (3.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0241 
       Mackay model           :  0.0519 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7530 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.95
      Log Koc:  1.869 

 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 = 0.618 (BCF = 4.146)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.872E+008  hours   (2.447E+007 days)
    Half-Life from Model Lake : 6.406E+009  hours   (2.669E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.36e-005       4.87         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement