ChemSpider 2D Image | (4-Bromo-1H-pyrazol-1-yl)(3-nitrophenyl)methanone | C10H6BrN3O3

(4-Bromo-1H-pyrazol-1-yl)(3-nitrophenyl)methanone

  • Molecular FormulaC10H6BrN3O3
  • Average mass296.077 Da
  • Monoisotopic mass294.959259 Da
  • ChemSpider ID653301

More details:

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

(4-Brom-1H-pyrazol-1-yl)(3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(4-Bromo-1H-pyrazol-1-yl)(3-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Bromo-1H-pyrazol-1-yl)(3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-Bromo-pyrazol-1-yl)-(3-nitro-phenyl)-methanone
Methanone, (4-bromo-1H-pyrazol-1-yl)(3-nitrophenyl)- [ACD/Index Name]
(4-bromopyrazol-1-yl)-(3-nitrophenyl)methanone
351333-96-5 [RN]
4-bromo-1-(3-nitrobenzoyl)-1H-pyrazole
4-BROMO-1-(3-NITROBENZOYL)PYRAZOLE

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

BAS 02052906 [DBID]
EU-0078467 [DBID]
ZINC00191571 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 458.8±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.3±30.4 °C
    Index of Refraction: 1.699
    Molar Refractivity: 64.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.84
    ACD/KOC (pH 5.5): 468.92
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.84
    ACD/KOC (pH 7.4): 468.92
    Polar Surface Area: 81 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 67.4±7.0 dyne/cm
    Molar Volume: 167.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  18.29
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -7.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1912
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.1587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8844 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132
      Log Koc:  2.121 

 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 = 1.518 (BCF = 32.95)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+006  hours   (8.119E+004 days)
    Half-Life from Model Lake : 2.126E+007  hours   (8.857E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00282         11.2         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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