ChemSpider 2D Image | 3-Chloro-4-bromopyridine | C5H3BrClN

3-Chloro-4-bromopyridine

  • Molecular FormulaC5H3BrClN
  • Average mass192.441 Da
  • Monoisotopic mass190.913727 Da
  • ChemSpider ID2043624

More details:

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

3-Chloro-4-bromopyridine
4-Brom-3-chlorpyridin [German] [ACD/IUPAC Name]
4-Bromo-3-chloropyridine [ACD/IUPAC Name]
4-Bromo-3-chloropyridine [French] [ACD/IUPAC Name]
73583-41-2 [RN]
Pyridine, 4-bromo-3-chloro- [ACD/Index Name]
[73583-41-2] [RN]
3-Chloro-4-bromopyridine;
4-Bromo-3-chloro-pyridine
4-Bromo-3-Chloropyridine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04112577 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 219.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 86.7±21.8 °C
    Index of Refraction: 1.581
    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: 2.29
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.99
    ACD/KOC (pH 5.5): 443.35
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 35.01
    ACD/KOC (pH 7.4): 443.53
    Polar Surface Area: 13 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 110.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.237  (Modified Grain method)
    Subcooled liquid VP: 0.254 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):  480.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2086
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2171  (months      )
   Biowin4 (Primary Survey Model) :   3.2325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.1363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7886
 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):  33.9 Pa (0.254 mm Hg)
  Log Koa (Koawin est  ): 6.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-008 
       Octanol/air (Koa) model:  6.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-006 
       Mackay model           :  7.09E-006 
       Octanol/air (Koa) model:  5.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0746 E-12 cm3/molecule-sec
      Half-Life =   143.377 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 1.101 (BCF = 12.62)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      382.7  hours   (15.95 days)
    Half-Life from Model Lake :       4292  hours   (178.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            3.44e+003    1000       
   Water     22.5            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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