ChemSpider 2D Image | 3,5-Dimethyl-1-(4-methylbenzyl)-4-nitro-1H-pyrazole | C13H15N3O2

3,5-Dimethyl-1-(4-methylbenzyl)-4-nitro-1H-pyrazole

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID736976

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

1H-Pyrazole, 3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitro- [ACD/Index Name]
3,5-Dimethyl-1-(4-methylbenzyl)-4-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-(4-methylbenzyl)-4-nitro-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-1-(4-méthylbenzyl)-4-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitropyrazole
957299-25-1 [RN]
3,5-Dimethyl-1-(4-methyl-benzyl)-4-nitro-1H-
3,5-Dimethyl-1-(4-methyl-benzyl)-4-nitro-1H-pyrazole
4-nitro-3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00374480 [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: 394.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 192.5±24.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 69.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.58
    ACD/KOC (pH 5.5): 1307.80
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.58
    ACD/KOC (pH 7.4): 1307.80
    Polar Surface Area: 64 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 203.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-011 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):  1125
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -15.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7943
   Biowin2 (Non-Linear Model)     :   0.7760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0717
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1060
 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):  3.43E-009 Pa (2.57E-011 mm Hg)
  Log Koa (Koawin est  ): 16.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  875 
       Octanol/air (Koa) model:  2.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5435 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2475
      Log Koc:  3.394 

 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 = 0.511 (BCF = 3.244)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.848E+013  hours   (4.103E+012 days)
    Half-Life from Model Lake : 1.074E+015  hours   (4.476E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.38e-006       5.89         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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