ChemSpider 2D Image | 6-Methoxy-3-methyl-1H-indazole | C9H10N2O

6-Methoxy-3-methyl-1H-indazole

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID11320884

More details:






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

1H-Indazole, 6-methoxy-3-methyl- [ACD/Index Name]
6-Methoxy-3-methyl-1H-indazol [German] [ACD/IUPAC Name]
6-Methoxy-3-methyl-1H-indazole [ACD/IUPAC Name]
6-Méthoxy-3-méthyl-1H-indazole [French] [ACD/IUPAC Name]
[7746-29-4]
3-Methyl-6-methoxy 1H-indazole
3-Methyl-6-methoxy-1H-indazole
6-methoxy-3-methyl-1 H-indazole
6-methoxy-3-methyl-1(2)H-indazole
6-methoxy-3-methyl-2H-indazole
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 118.3±12.6 °C
Index of Refraction: 1.629
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.68
ACD/KOC (pH 5.5): 493.70
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.74
ACD/KOC (pH 7.4): 494.37
Polar Surface Area: 38 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000395 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):  1716
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -6.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  0.0527 Pa (0.000395 mm Hg)
  Log Koa (Koawin est  ): 7.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-005 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8783 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00329 (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 = 0.734 (BCF = 5.424)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+004  hours   (1322 days)
    Half-Life from Model Lake : 3.463E+005  hours   (1.443E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0602          1.28         1000       
   Water     31.6            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 868 hr




                    

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