ChemSpider 2D Image | 5-Brom-2-iodpyridin | C5H3BrIN

5-Brom-2-iodpyridin

  • Molecular FormulaC5H3BrIN
  • Average mass283.892 Da
  • Monoisotopic mass282.849335 Da
  • ChemSpider ID516098

More details:

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

223463-13-6 [RN]
5-Brom-2-iodpyridin [ACD/IUPAC Name]
5-Brom-2-iodpyridin [German] [ACD/IUPAC Name]
5-Bromo-2-iodopyridine [ACD/IUPAC Name]
5-Bromo-2-iodopyridine [French] [ACD/IUPAC Name]
[223463-13-6] [RN]
2-iodo-5-bromo-pyridine
2-Iodo-5-bromopyridine
2-Iodo-5-Bromopyridine (en)
5-​bromo-​2-​iodopyridine
More...

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

MFCD00691506 [DBID]
569607_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00369400 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 258.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 110.3±21.8 °C
Index of Refraction: 1.666
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.90
ACD/KOC (pH 5.5): 521.53
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.90
ACD/KOC (pH 7.4): 521.53
Polar Surface Area: 13 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 120.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0113  (Modified Grain method)
    Subcooled liquid VP: 0.0222 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):  54.77
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1055.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.707E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -4.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1767  (months      )
   Biowin4 (Primary Survey Model) :   3.1388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3585
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 7.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  6.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  0.000534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0769 E-12 cm3/molecule-sec
      Half-Life =   139.021 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (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 = 1.504 (BCF = 31.88)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1517  hours   (63.21 days)
    Half-Life from Model Lake : 1.669E+004  hours   (695.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.70  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             3.34e+003    1000       
   Water     15.1            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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