ChemSpider 2D Image | 2-Chloro-4-iodopyridine | C5H3ClIN

2-Chloro-4-iodopyridine

  • Molecular FormulaC5H3ClIN
  • Average mass239.441 Da
  • Monoisotopic mass238.899857 Da
  • ChemSpider ID1247454

More details:

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

153034-86-7 [RN]
2-Chloro-4-iodopyridine [ACD/IUPAC Name]
[153034-86-7] [RN]
2-Chloro-4-iodo-pyridine
2-Chloro-4-Iodopyridine (en)
2-chloro-4-iodopyridine(rs20004902)
2-CHLORO-4-IODOPYRIDINE|2-CHLORO-4-IODOPYRIDINE
2-Chloro-iodopyridine
PS-7598
Pyridine, 2-chloro-4-iodo- [ACD/Index Name]

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

MFCD01861983 [DBID]
647403_ALDRICH [DBID]
AI3-22030 [DBID]
CCRIS 4693 [DBID]
ZINC01439383 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L19623
      26-36/37 Alfa Aesar L19623
      H302-H312-H332-H315-H319-H335 Alfa Aesar L19623
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L19623
      Warning Alfa Aesar L19623
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L19623

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

Density: 2.1±0.1 g/cm3
Boiling Point: 255.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 108.3±21.8 °C
Index of Refraction: 1.642
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.64
ACD/KOC (pH 5.5): 593.90
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.64
ACD/KOC (pH 7.4): 593.90
Polar Surface Area: 13 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 116.7±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0421  (Modified Grain method)
    Subcooled liquid VP: 0.057 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):  157.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1065.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.411E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2043  (months      )
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3869
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  7.6 Pa (0.057 mm Hg)
  Log Koa (Koawin est  ): 5.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-007 
       Octanol/air (Koa) model:  3.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  2.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1716 E-12 cm3/molecule-sec
      Half-Life =    62.328 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-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 = 1.314 (BCF = 20.63)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.44  hours
    Half-Life from Model Lake :      276.3  hours   (11.51 days)

 Removal In Wastewater Treatment:
    Total removal:               7.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:                3.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.24            1.5e+003     1000       
   Water     17.2            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


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