ChemSpider 2D Image | 3-Methyl-1H-indazol-6-ol | C8H8N2O

3-Methyl-1H-indazol-6-ol

  • Molecular FormulaC8H8N2O
  • Average mass148.162 Da
  • Monoisotopic mass148.063660 Da
  • ChemSpider ID11529144

More details:






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

1H-Indazol-6-ol, 3-methyl- [ACD/Index Name]
201286-99-9 [RN]
3-Methyl-1H-indazol-6-ol [ACD/IUPAC Name]
3-Methyl-1H-indazol-6-ol [German] [ACD/IUPAC Name]
3-Méthyl-1H-indazol-6-ol [French] [ACD/IUPAC Name]
[201286-99-9]
3-METHYINDAZOL-6-OL
3-methyl-1,2-dihydroindazol-6-one
3-METHYL-2H-INDAZOL-6-OL
3-Methyl-6-Hydroxyindazole
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-05850]
    • Safety:

      20/21/22 Novochemy [NC-05850]
      20/21/36/37/39 Novochemy [NC-05850]
      GHS07; GHS09 Novochemy [NC-05850]
      H332; H403 Novochemy [NC-05850]
      IRRITANT Matrix Scientific 072394
      P332+P313; P305+P351+P338 Novochemy [NC-05850]
      R52/53 Novochemy [NC-05850]
      Warning Novochemy [NC-05850]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 366.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 175.2±22.3 °C
Index of Refraction: 1.719
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.30
ACD/KOC (pH 5.5): 221.71
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.18
ACD/KOC (pH 7.4): 219.70
Polar Surface Area: 49 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 109.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-006  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  2.272e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -8.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2587
 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):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.00289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 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): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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 = 0.302 (BCF = 2.006)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+007  hours   (7.173E+005 days)
    Half-Life from Model Lake : 1.878E+008  hours   (7.825E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000903        1.28         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 630 hr




                    

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