ChemSpider 2D Image | 1H-Indazol-4-ol | C7H6N2O

1H-Indazol-4-ol

  • Molecular FormulaC7H6N2O
  • Average mass134.135 Da
  • Monoisotopic mass134.048019 Da
  • ChemSpider ID10465625

More details:

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

1H-Indazol-4-ol [ACD/Index Name] [ACD/IUPAC Name]
1H-Indazol-4-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Indazol-4-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
81382-45-8 [RN]
[81382-45-8] [RN]
1H-INDAZOL-4-OL|1H-INDAZOL-4-OL
20294-52-4 [RN]
4-Hydroxy-1H-indazole
4-Hydroxy-1H-Indazole (en)
4-Hydroxyindazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD06858736 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 366.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 175.5±20.4 °C
    Index of Refraction: 1.760
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.28
    ACD/KOC (pH 5.5): 129.64
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.08
    ACD/KOC (pH 7.4): 125.53
    Polar Surface Area: 49 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 80.2±3.0 dyne/cm
    Molar Volume: 93.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  7.634e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3312e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.8821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4102
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+007  hours   (7.534E+005 days)
    Half-Life from Model Lake : 1.973E+008  hours   (8.219E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000859        1.28         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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