ChemSpider 2D Image | 6-Methoxy-1H-indazol-3-amine | C8H9N3O

6-Methoxy-1H-indazol-3-amine

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID15449724

More details:

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

1H-Indazol-3-amine, 6-methoxy- [ACD/Index Name]
511225-17-5 [RN]
6-Methoxy-1H-indazol-3-amin [German] [ACD/IUPAC Name]
6-Methoxy-1H-indazol-3-amine [ACD/IUPAC Name]
6-Méthoxy-1H-indazol-3-amine [French] [ACD/IUPAC Name]
[511225-17-5] [RN]
1H-Indazol-3-amine, 6-methoxy- (9CI)
1H-INDAZOL-3-AMINE,6-METHOXY-
3-AMINO-6-METHOXY-1H-INDAZOLE
6-METHOXY-1H-INDAZOL-3-AMINE|6-METHOXY-1H-INDAZOL-3-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.5±23.2 °C
    Index of Refraction: 1.712
    Molar Refractivity: 47.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 4.96
    ACD/KOC (pH 5.5): 107.67
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.26
    ACD/KOC (pH 7.4): 114.18
    Polar Surface Area: 64 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 121.4±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-006  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  3.023e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -9.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.7375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3704
 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):  0.00935 Pa (7.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.1
      Log Koc:  2.104 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.919E+007  hours   (4.133E+006 days)
    Half-Life from Model Lake : 1.082E+009  hours   (4.509E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000105        1.28         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

    Click to predict properties on the Chemicalize site


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