ChemSpider 2D Image | 5-(Benzyloxy)-2-bromopyridine | C12H10BrNO

5-(Benzyloxy)-2-bromopyridine

  • Molecular FormulaC12H10BrNO
  • Average mass264.118 Da
  • Monoisotopic mass262.994568 Da
  • ChemSpider ID17252996

More details:

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

5-(Benzyloxy)-2-bromopyridine [ACD/IUPAC Name]
5-(Benzyloxy)-2-bromopyridine [French] [ACD/IUPAC Name]
5-(Benzyloxy)-2-brompyridin [German] [ACD/IUPAC Name]
630120-99-9 [RN]
Pyridine, 2-bromo-5-(phenylmethoxy)- [ACD/Index Name]
[630120-99-9] [RN]
2-Bromo-5-[(phenylmethyl)oxy]pyridine
2-Bromo-5-[(phenylmethyl)oxy]pyridine; 2-Bromo-5-benzyloxypyridine; 3-Benzyloxy-6-bromopyridine; 5-(Benzyloxy)-2-bromopyridine
2-Bromo-5-[(phenylmethyl)oxy]pyridine2-Bromo-5-benzyloxypyridine3-Benzyloxy-6-bromopyridine5-(Benzyloxy)-2-bromopyridine
2-Bromo-5-benzyloxypyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 366.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 175.4±23.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 416.50
    ACD/KOC (pH 5.5): 2610.50
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 416.50
    ACD/KOC (pH 7.4): 2610.50
    Polar Surface Area: 22 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 183.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000398 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):  20.91
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.4974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2649
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1026
 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):  0.0531 Pa (0.000398 mm Hg)
  Log Koa (Koawin est  ): 9.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-005 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00204 
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.0976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7120 E-12 cm3/molecule-sec
      Half-Life =     0.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7673
      Log Koc:  3.885 

 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 = 1.982 (BCF = 95.95)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.101E+004  hours   (2959 days)
    Half-Life from Model Lake : 7.748E+005  hours   (3.228E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0565          21.9         1000       
   Water     9.84            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.805           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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