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ChemSpider 2D Image | 2-Bromo-5-picoline | C6H6BrN

2-Bromo-5-picoline

  • Molecular FormulaC6H6BrN
  • Average mass172.023 Da
  • Monoisotopic mass170.968353 Da
  • ChemSpider ID490509

More details:






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

2-Brom-5-methylpyridin [German] [ACD/IUPAC Name]
2-Bromo-5-methylpyridine [ACD/IUPAC Name]
2-Bromo-5-méthylpyridine [French] [ACD/IUPAC Name]
2-Bromo-5-picoline
Pyridine, 2-bromo-5-methyl- [ACD/Index Name]
[3510-66-5]
143426-47-5 [RN]
1704065-30-4 [RN]
2-bormo-5-methylpyridine
2-Bromo-5-Methy Pyridine
More...

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

263354_ALDRICH [DBID]
MFCD00209553 [DBID]
ZINC00409192 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-01413]
    • Safety:

      20/21/22 Novochemy [NC-01413]
      20/21/22-36/37/38 Alfa Aesar B25083
      20/21/36/37/39 Novochemy [NC-01413]
      26-36/37 Alfa Aesar B25083
      GHS07 Biosynth Q-101490
      GHS07; GHS09 Novochemy [NC-01413]
      H302-H312-H332-H315-H319-H335 Alfa Aesar B25083
      H304; H332; H403 Novochemy [NC-01413]
      H315; H319; H335 Biosynth Q-101490
      IRRITANT Matrix Scientific 012520
      Irritant SynQuest 3H32-9-H5, 66391
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101490
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25083
      P309+P311; P211; P242 Novochemy [NC-01413]
      R22 Novochemy [NC-01413]
      Warning Alfa Aesar B25083
      Warning Biosynth Q-101490
      Warning Novochemy [NC-01413]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25083
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B25083
      Xi Abblis Chemicals AB1001144
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 218.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 86.1±21.8 °C
Index of Refraction: 1.553
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.52
ACD/KOC (pH 5.5): 313.09
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.52
ACD/KOC (pH 7.4): 313.11
Polar Surface Area: 13 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 115.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.447  (Modified Grain method)
    Subcooled liquid VP: 0.464 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):  732.4
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7786.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -3.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4554
   Biowin2 (Non-Linear Model)     :   0.1022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3998
   Biowin6 (MITI Non-Linear Model):   0.3251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  61.9 Pa (0.464 mm Hg)
  Log Koa (Koawin est  ): 6.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-008 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.88E-006 
       Octanol/air (Koa) model:  2.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4215 E-12 cm3/molecule-sec
      Half-Life =    25.375 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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 = 1.026 (BCF = 10.62)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      249.1  hours   (10.38 days)
    Half-Life from Model Lake :       2827  hours   (117.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             609          1000       
   Water     25.8            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 930 hr




                    

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