ChemSpider 2D Image | Indazole | C7H6N2

Indazole

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID8866

More details:

Featured data source
The Merck Index Online

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

1,2-benzodiazole
1,2-Benzopyrazole
1H-Indazol [German] [ACD/IUPAC Name]
1H-Indazole [ACD/Index Name] [ACD/IUPAC Name]
1H-Indazole [French] [ACD/Index Name] [ACD/IUPAC Name]
205-978-4 [EINECS]
271-42-1 [RN]
271-44-3 [RN]
2H-indazole [ACD/Index Name] [ACD/IUPAC Name]
2H-Indazole [French] [ACD/Index Name] [ACD/IUPAC Name]
More...

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

MFCD00005691 [DBID]
AC-907/25014165 [DBID]
CHEBI:36669 [DBID]
CHEBI:36670 [DBID]
I2401_ALDRICH [DBID]
NSC 26336 [DBID]
NSC26336 [DBID]
NSC90357 [DBID]
ZINC00331678 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1296 (estimated with error: 83) NIST Spectra mainlib_194184, replib_54543, replib_154513, replib_234255

    • Retention Index (Normal Alkane):

      1260 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 271443; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

    • Retention Index (Linear):

      2556 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 271443; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 270.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 128.5±11.7 °C
Index of Refraction: 1.697
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.41
ACD/KOC (pH 5.5): 234.98
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.41
ACD/KOC (pH 7.4): 235.01
Polar Surface Area: 29 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 95.1±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) =  1.23
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000561  (Modified Grain method)
    MP  (exp database):  148 deg C
    BP  (exp database):  269 deg C
    Subcooled liquid VP: 0.00996 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):  3139
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  826 mg/L (20 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4124.6 mg/L
    Wat Sol (Exper. database match) =  826.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -4.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4018
   Biowin6 (MITI Non-Linear Model):   0.4294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  1.33 Pa (0.00996 mm Hg)
  Log Koa (Koawin est  ): 6.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  9.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.16E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  7.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  3.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1769  hours   (73.7 days)
    Half-Life from Model Lake : 1.939E+004  hours   (807.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.725           7.13         1000       
   Water     33.9            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 417 hr

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