ChemSpider 2D Image | N-(2-Hydroxyethyl)-1-methyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide | C11H18N4O4

N-(2-Hydroxyethyl)-1-methyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID1495606

More details:

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

1H-Pyrazole-5-carboxamide, 3-(1,1-dimethylethyl)-N-(2-hydroxyethyl)-1-methyl-4-nitro- [ACD/Index Name]
N-(2-Hydroxyethyl)-1-methyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-1-methyl-3-(2-methyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)-1-méthyl-3-(2-méthyl-2-propanyl)-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
395659-90-2 [RN]
3-tert-butyl-N-(2-hydroxyethyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
5-tert-Butyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid (2-hydroxy-ethyl)-amide
5-tert-butyl-N-(2-hydroxyethyl)-2-methyl-4-nitropyrazole-3-carboxamide

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

MLS000588920 [DBID]
SMR000212534 [DBID]
ZINC02345626 [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: 456.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 229.7±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 67.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.40
    ACD/KOC (pH 5.5): 65.17
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 2.40
    ACD/KOC (pH 7.4): 65.17
    Polar Surface Area: 113 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 203.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-009 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):  682.5
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0411e+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 :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.2223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4136
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0089 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = -0.416 (BCF = 0.3838)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.735E+013  hours   (1.139E+012 days)
    Half-Life from Model Lake : 2.983E+014  hours   (1.243E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.56e-007       5.03         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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