ChemSpider 2D Image | 5-Bromo-3-phenyl-1H-indazole | C13H9BrN2

5-Bromo-3-phenyl-1H-indazole

  • Molecular FormulaC13H9BrN2
  • Average mass273.128 Da
  • Monoisotopic mass271.994904 Da
  • ChemSpider ID541637

More details:

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

1H-Indazole, 5-bromo-3-phenyl- [ACD/Index Name]
57639-16-4 [RN]
5-Brom-3-phenyl-1H-indazol [German] [ACD/IUPAC Name]
5-Bromo-3-phenyl-1H-indazole [ACD/IUPAC Name]
5-Bromo-3-phényl-1H-indazole [French] [ACD/IUPAC Name]
5-BROMO-3-PHENYL-1H-INDAZOLE|5-BROMO-3-PHENYL-1H-INDAZOLE
5-Bromo-3-phenylindazole
95%
Benzenecarboximidamide,3-methyl-
DS-5622
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 228.9±23.2 °C
Index of Refraction: 1.709
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1413.05
ACD/KOC (pH 5.5): 6258.64
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1413.04
ACD/KOC (pH 7.4): 6258.60
Polar Surface Area: 29 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 176.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  8.377
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.3211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1136 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6744
      Log Koc:  3.829 

 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 = 2.294 (BCF = 196.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.797E+004  hours   (3665 days)
    Half-Life from Model Lake : 9.598E+005  hours   (3.999E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0911          15           1000       
   Water     12.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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