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ChemSpider 2D Image | 5-Bromo-1H-indazole | C7H5BrN2

5-Bromo-1H-indazole

  • Molecular FormulaC7H5BrN2
  • Average mass197.032 Da
  • Monoisotopic mass195.963608 Da
  • ChemSpider ID666146

More details:






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

5-Brom-1H-indazol [German] [ACD/IUPAC Name]
5-Bromo-1H-indazole [French] [ACD/IUPAC Name]
[53857-57-1]
1H-Indazole, 5-bromo- [ACD/Index Name]
465529-55-9 [RN]
5- Bromoindazole
53857-57-1 [RN]
5-brom-1h-indazol [ACD/IUPAC Name]
5-Bromo (1H)indazole
5-Bromo-1Hindazole
More...

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

MFCD00839493 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-00744]
    • Safety:

      20/21/36/37/39 Novochemy [NC-00744]
      22-41 Alfa Aesar H54673
      26-36/39-60 Alfa Aesar H54673
      36/37/38 Novochemy [NC-00744]
      Danger Alfa Aesar H54673
      GHS07; GHS09 Novochemy [NC-00744]
      H318-H302 Alfa Aesar H54673
      H332; H403 Novochemy [NC-00744]
      IRRITANT Matrix Scientific 069777
      Irritant/Harmful SynQuest 3H32-9-Q1, 65293
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-00744]
      P280-P264-P305+P351+P338-P310-P301+P312-P501a Alfa Aesar H54673
      R52/53 Novochemy [NC-00744]
      Warning Novochemy [NC-00744]
      Xn Abblis Chemicals AB1001758

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 333.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 155.7±20.4 °C
Index of Refraction: 1.728
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.03
ACD/KOC (pH 5.5): 597.11
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.03
ACD/KOC (pH 7.4): 597.11
Polar Surface Area: 29 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 111.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000519 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):  694.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1167.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.583E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.2351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0692 Pa (0.000519 mm Hg)
  Log Koa (Koawin est  ): 7.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  5.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.000439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6622 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.936 (BCF = 8.629)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5709  hours   (237.9 days)
    Half-Life from Model Lake : 6.239E+004  hours   (2600 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.405           11.3         1000       
   Water     26.5            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 963 hr




                    

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