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Search term: MF = 'C_{8}H_{7}BrN_{2}'
ChemSpider 2D Image | 6-Bromo-3-methyl-1H-indazole | C8H7BrN2

6-Bromo-3-methyl-1H-indazole

  • Molecular FormulaC8H7BrN2
  • Average mass211.059 Da
  • Monoisotopic mass209.979248 Da
  • ChemSpider ID19003561

More details:

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

1H-Indazole, 6-bromo-3-methyl- [ACD/Index Name]
6-Brom-3-methyl-1H-indazol [German] [ACD/IUPAC Name]
6-Bromo-3-methyl-1H-indazole [ACD/IUPAC Name]
6-Bromo-3-méthyl-1H-indazole [French] [ACD/IUPAC Name]
6-Bromo-3-methyl-2H-indazole
7746-27-2 [RN]
90221-46-8 [RN]
[7746-27-2] [RN]
[90221-46-8] [RN]
2h-indazole,6-bromo-3-methyl-
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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: 1.7±0.1 g/cm3
    Boiling Point: 341.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 160.3±22.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.43
    ACD/KOC (pH 5.5): 1022.42
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.44
    ACD/KOC (pH 7.4): 1022.48
    Polar Surface Area: 29 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 127.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000262 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):  200.5
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5914
   Biowin2 (Non-Linear Model)     :   0.2518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.1982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 7.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  1.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4914 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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 = 1.357 (BCF = 22.77)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5385  hours   (224.4 days)
    Half-Life from Model Lake : 5.887E+004  hours   (2453 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           9.34         1000       
   Water     19.9            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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