ChemSpider 2D Image | 6-(4-nitrophenyl)pyridazin-3-ol | C10H7N3O3

6-(4-nitrophenyl)pyridazin-3-ol

  • Molecular FormulaC10H7N3O3
  • Average mass217.181 Da
  • Monoisotopic mass217.048737 Da
  • ChemSpider ID9097179

More details:

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

105537-49-3 [RN]
3(2H)-Pyridazinone, 6-(4-nitrophenyl)- [ACD/Index Name]
3-pyridazinol, 6-(4-nitrophenyl)-
6-(4-nitrophenyl)-2,3-dihydropyridazin-3-one
6-(4-Nitrophenyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-(4-Nitrophenyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
6-(4-Nitrophényl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-(4-nitrophenyl)pyridazin-3-ol
3-(4-nitrophenyl)-1H-pyridazin-6-one
6-(4-nitrophenyl)pyridazin-3(2H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 56.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.31
    ACD/KOC (pH 5.5): 82.03
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.31
    ACD/KOC (pH 7.4): 81.99
    Polar Surface Area: 87 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 64.6±7.0 dyne/cm
    Molar Volume: 148.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-007 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):  717.2
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1211.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3391
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.0776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3169 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1803
      Log Koc:  3.256 

 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 = 0.478 (BCF = 3.004)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.293E+008  hours   (1.372E+007 days)
    Half-Life from Model Lake : 3.593E+009  hours   (1.497E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000123        13.5         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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