ChemSpider 2D Image | 6-Amino-1H-indazole-7-carboxylic acid | C8H7N3O2

6-Amino-1H-indazole-7-carboxylic acid

  • Molecular FormulaC8H7N3O2
  • Average mass177.160 Da
  • Monoisotopic mass177.053833 Da
  • ChemSpider ID624643

More details:

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

1H-Indazole-7-carboxylic acid, 6-amino- [ACD/Index Name]
6-Amino-1H-indazol-7-carbonsäure [German] [ACD/IUPAC Name]
6-Amino-1H-indazole-7-carboxylic acid [ACD/IUPAC Name]
73907-95-6 [RN]
Acide 6-amino-1H-indazole-7-carboxylique [French] [ACD/IUPAC Name]
MFCD03856017 [MDL number]
[73907-95-6] [RN]
1H-Indazole-7-carboxylic acid,6-amino-
6-amino-1{H}-indazole-7-carboxylic acid
6-Amino-1H-indazole-7-carboxylic acid|6-Amino-7-carboxy-1H-indazole
More...

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

CCRIS 4693 [DBID]
ZERO/005549 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 501.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 257.2±25.9 °C
    Index of Refraction: 1.819
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.42
    ACD/LogD (pH 7.4): -1.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 106.2±3.0 dyne/cm
    Molar Volume: 109.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  1.733e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7199.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.833E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.7327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.2670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5376
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  9.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3359 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.96
      Log Koc:  1.203 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.044E+011  hours   (1.268E+010 days)
    Half-Life from Model Lake : 3.321E+012  hours   (1.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.26e-008       2.35         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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