ChemSpider 2D Image | 4-(6-Methoxy-3-pyridazinyl)benzoic acid | C12H10N2O3

4-(6-Methoxy-3-pyridazinyl)benzoic acid

  • Molecular FormulaC12H10N2O3
  • Average mass230.219 Da
  • Monoisotopic mass230.069138 Da
  • ChemSpider ID9531594

More details:

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

281232-88-0 [RN]
4-(6-Methoxy-3-pyridazinyl)benzoesäure [German] [ACD/IUPAC Name]
4-(6-Methoxy-3-pyridazinyl)benzoic acid [ACD/IUPAC Name]
4-(6-methoxypyridazin-3-yl)benzoic acid
Acide 4-(6-méthoxy-3-pyridazinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(6-methoxy-3-pyridazinyl)- [ACD/Index Name]
[281232-88-0] [RN]
4-(6-Methoxy-pyridazin-3-yl)-benzoic acid
4-(6-METHOXYPYRIDAZIN-3-YL)BENZOICACID
MFCD08669902 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 497.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 254.5±27.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.68
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 177.7±3.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  468.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1974.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6491
   Biowin6 (MITI Non-Linear Model):   0.5956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6275
 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):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4160 E-12 cm3/molecule-sec
      Half-Life =     2.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.24
      Log Koc:  1.626 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+008  hours   (1.549E+007 days)
    Half-Life from Model Lake : 4.055E+009  hours   (1.69E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       5e-005          58.1         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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