ChemSpider 2D Image | 5-methylindazole-3-carboxylic acid | C9H8N2O2

5-methylindazole-3-carboxylic acid

  • Molecular FormulaC9H8N2O2
  • Average mass176.172 Da
  • Monoisotopic mass176.058578 Da
  • ChemSpider ID167256

More details:

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

1201-24-7 [RN]
1H-Indazole-3-carboxylic acid, 5-methyl- [ACD/Index Name]
5-Methyl-1H-indazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-Methyl-1H-indazole-3-carboxylic acid [ACD/IUPAC Name]
5-methylindazole-3-carboxylic acid
Acide 5-méthyl-1H-indazole-3-carboxylique [French] [ACD/IUPAC Name]
[1201-24-7] [RN]
37619-24-2 [RN]
5-Methyl-1H-indazole-3-carboxylic?acid
5-METHYL-1H-INDAZOLE-3-CARBOXYLICACID
More...

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

MFCD05663986 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58100
      36/37/38 Alfa Aesar H58100
      H315-H319-H335 Alfa Aesar H58100
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58100
      Warning Alfa Aesar H58100

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 221.9±23.2 °C
Index of Refraction: 1.709
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 123.9±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  2182
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1307 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 :   8.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.968E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8952
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6311
   Biowin6 (MITI Non-Linear Model):   0.6347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.0343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1243 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.64
      Log Koc:  1.194 

 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: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.702E+007  hours   (4.042E+006 days)
    Half-Life from Model Lake : 1.058E+009  hours   (4.41E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000174        12.2         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

Click to predict properties on the Chemicalize site


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