ChemSpider 2D Image | 3-Bromo-5-(bromomethyl)pyridine | C6H5Br2N

3-Bromo-5-(bromomethyl)pyridine

  • Molecular FormulaC6H5Br2N
  • Average mass250.919 Da
  • Monoisotopic mass248.878860 Da
  • ChemSpider ID11289887

More details:

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

3-Brom-5-(brommethyl)pyridin [German] [ACD/IUPAC Name]
3-Bromo-5-(bromomethyl)pyridine [ACD/IUPAC Name]
3-Bromo-5-(bromométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-bromo-5-(bromomethyl)- [ACD/Index Name]
145743-85-7 [RN]
3-Bromo-5-bromomethyl pyridine
methyl 4-bromopicolinate
MFCD10000433
Pyridine, 3-bromo-5-(bromomethyl)- (9CI)
PYRIDINE,3-BROMO-5-(BROMOMETHYL)-

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: 2.0±0.1 g/cm3
    Boiling Point: 277.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 121.5±23.2 °C
    Index of Refraction: 1.613
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.48
    ACD/KOC (pH 5.5): 551.63
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.50
    ACD/KOC (pH 7.4): 551.79
    Polar Surface Area: 13 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 128.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.01  (Modified Grain method)
    Subcooled liquid VP: 0.0218 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):  144.9
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6528.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -4.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3170
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1646
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5426
 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):  2.91 Pa (0.0218 mm Hg)
  Log Koa (Koawin est  ): 7.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  6.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-005 
       Mackay model           :  8.26E-005 
       Octanol/air (Koa) model:  0.000523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5017 E-12 cm3/molecule-sec
      Half-Life =    21.318 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.3
      Log Koc:  2.223 

 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 = 1.291 (BCF = 19.53)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2599  hours   (108.3 days)
    Half-Life from Model Lake : 2.849E+004  hours   (1187 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            512          1000       
   Water     18.7            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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