ChemSpider 2D Image | 5-Bromo-2,3-dimethyl-2H-indazole | C9H9BrN2

5-Bromo-2,3-dimethyl-2H-indazole

  • Molecular FormulaC9H9BrN2
  • Average mass225.085 Da
  • Monoisotopic mass223.994904 Da
  • ChemSpider ID9674369

More details:

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

2H-Indazole, 5-bromo-2,3-dimethyl- [ACD/Index Name]
5-Brom-2,3-dimethyl-2H-indazol [German] [ACD/IUPAC Name]
5-Bromo-2,3-dimethyl-2H-indazole [ACD/IUPAC Name]
5-Bromo-2,3-diméthyl-2H-indazole [French] [ACD/IUPAC Name]
878064-16-5 [RN]
(6-Bromo-1H-indazol-3-yl)methanol [ACD/IUPAC Name]
[878064-16-5] [RN]
5-bromo-2,3-dimethylindazole
5-bromo-2,3-dimethyl-indazole
5-Nonanone [ACD/Index Name] [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 338.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 158.8±22.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 53.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 208.19
    ACD/KOC (pH 5.5): 1589.11
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 208.20
    ACD/KOC (pH 7.4): 1589.19
    Polar Surface Area: 18 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 146.7±7.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  57.61
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -3.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5847
   Biowin2 (Non-Linear Model)     :   0.2161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2758
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 7.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  2.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6274 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.1
      Log Koc:  2.679 

 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 = 1.779 (BCF = 60.09)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      261.4  hours   (10.89 days)
    Half-Life from Model Lake :       2978  hours   (124.1 days)

 Removal In Wastewater Treatment:
    Total removal:               8.23  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.91  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           9.29         1000       
   Water     18.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.698           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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