Found 1 result

Search term: 88095-61-8 (Found by approved synonym)
ChemSpider 2D Image | 1-Benzyl-4-nitro-1H-pyrazole | C10H9N3O2

1-Benzyl-4-nitro-1H-pyrazole

  • Molecular FormulaC10H9N3O2
  • Average mass203.197 Da
  • Monoisotopic mass203.069473 Da
  • ChemSpider ID843548

More details:

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

1-Benzyl-4-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
1-Benzyl-4-nitro-1H-pyrazole [ACD/IUPAC Name]
1-Benzyl-4-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 4-nitro-1-(phenylmethyl)- [ACD/Index Name]
88095-61-8 [RN]
MFCD03087886 [MDL number]
[88095-61-8] [RN]
1-benzyl-4-nitro-1H-pyrazole|1H-pyrazole, 4-nitro-1-(phenylmethyl)-
1-Benzyl-4-nitropyrazole
1-BENZYL-4-NITROPYRAZOLE|1-BENZYL-4-NITRO-1H-PYRAZOLE
More...

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

BAS 06330855 [DBID]
ZINC00614310 [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: 379.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 183.6±23.2 °C
    Index of Refraction: 1.633
    Molar Refractivity: 56.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.20
    ACD/KOC (pH 5.5): 299.18
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.20
    ACD/KOC (pH 7.4): 299.18
    Polar Surface Area: 64 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 157.4±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3E-010 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):  4.768e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  976.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -15.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0588
 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):  4E-008 Pa (3E-010 mm Hg)
  Log Koa (Koawin est  ): 15.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75 
       Octanol/air (Koa) model:  736 
   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 =  13.4757 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.525 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    :  547.7
      Log Koc:  2.739 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+014  hours   (5.023E+012 days)
    Half-Life from Model Lake : 1.315E+015  hours   (5.48E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.65e-007       19           1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


    Advertisement