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Search term: MF = 'C_{12}H_{10}BrN'
ChemSpider 2D Image | 3-Bromo-5-(p-tolyl)pyridine | C12H10BrN

3-Bromo-5-(p-tolyl)pyridine

  • Molecular FormulaC12H10BrN
  • Average mass248.118 Da
  • Monoisotopic mass246.999649 Da
  • ChemSpider ID9656845

More details:

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

3-Brom-5-(4-methylphenyl)pyridin [German] [ACD/IUPAC Name]
3-Bromo-5-(4-methylphenyl)pyridine [ACD/IUPAC Name]
3-Bromo-5-(4-méthylphényl)pyridine [French] [ACD/IUPAC Name]
3-Bromo-5-(p-tolyl)pyridine
675590-28-0 [RN]
Pyridine, 3-bromo-5-(4-methylphenyl)- [ACD/Index Name]
3-Bromo-5-(4-tolyl)pyridine
3-bromo-5-p-tolylpyridine
3-Bromo-5-p-tolyl-pyridine
MFCD09908006 [MDL number]

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: 1.4±0.1 g/cm3
    Boiling Point: 321.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 148.0±23.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.63
    ACD/KOC (pH 5.5): 1906.29
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.07
    ACD/KOC (pH 7.4): 1909.42
    Polar Surface Area: 13 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 180.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  9.191
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   2.13E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2258  (months      )
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4374
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 9.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7450 E-12 cm3/molecule-sec
      Half-Life =     2.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3270
      Log Koc:  3.515 

 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 = 2.384 (BCF = 242.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4331  hours   (180.5 days)
    Half-Life from Model Lake : 4.738E+004  hours   (1974 days)

 Removal In Wastewater Treatment:
    Total removal:              30.53  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.471           68.5         1000       
   Water     10.9            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  3.36            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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