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Search term: MF = 'C_{5}H_{2}Cl_{2}IN'
ChemSpider 2D Image | 2,6-Dichloro-4-iodopyridine | C5H2Cl2IN

2,6-Dichloro-4-iodopyridine

  • Molecular FormulaC5H2Cl2IN
  • Average mass273.887 Da
  • Monoisotopic mass272.860901 Da
  • ChemSpider ID9912100

More details:

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

2,6-Dichlor-4-iodpyridin [German] [ACD/IUPAC Name]
2,6-Dichloro-4-iodopyridine [ACD/IUPAC Name]
2,6-Dichloro-4-iodopyridine [French] [ACD/IUPAC Name]
2,6-Dichloro-4-iodo-pyridine
98027-84-0 [RN]
MFCD07368400 [MDL number]
Pyridine, 2,6-dichloro-4-iodo- [ACD/Index Name]
[98027-84-0] [RN]
2 6-dichloro-4-iodopyridine
2 6-Dichloro-4-iodopyridine
More...

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

654078_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-37/38-41-43 Alfa Aesar H26946
      24-26-37/39-60 Alfa Aesar H26946
      Danger Alfa Aesar H26946
      H318-H302-H317-H335-H315 Alfa Aesar H26946
      HARMFUL / IRRITANT Alfa Aesar H26946
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26946
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H26946

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

Density: 2.1±0.1 g/cm3
Boiling Point: 291.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 130.1±25.9 °C
Index of Refraction: 1.652
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.02
ACD/KOC (pH 5.5): 920.05
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.02
ACD/KOC (pH 7.4): 920.05
Polar Surface Area: 13 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 128.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00569  (Modified Grain method)
    Subcooled liquid VP: 0.0134 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):  28.51
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.192E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -0.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6609
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9216  (months      )
   Biowin4 (Primary Survey Model) :   2.9761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4914
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  1.79 Pa (0.0134 mm Hg)
  Log Koa (Koawin est  ): 4.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  3.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-005 
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  2.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1207 E-12 cm3/molecule-sec
      Half-Life =    88.601 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 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 = 1.811 (BCF = 64.68)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00357 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.96  hours
    Half-Life from Model Lake :      160.2  hours   (6.673 days)

 Removal In Wastewater Treatment:
    Total removal:              60.90  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.04  percent
    Total to Air:               54.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.7            2.13e+003    1000       
   Water     18.3            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.861           1.3e+004     0          
     Persistence Time: 487 hr

Click to predict properties on the Chemicalize site


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