ChemSpider 2D Image | 3,4,5-Trichloro-2-iodopyridine | C5HCl3IN

3,4,5-Trichloro-2-iodopyridine

  • Molecular FormulaC5HCl3IN
  • Average mass308.332 Da
  • Monoisotopic mass306.821930 Da
  • ChemSpider ID167554

More details:

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

3,4,5-Trichlor-2-iodpyridin [German] [ACD/IUPAC Name]
3,4,5-Trichloro-2-iodopyridine [ACD/IUPAC Name]
3,4,5-Trichloro-2-iodopyridine [French] [ACD/IUPAC Name]
Pyridine, 3,4,5-trichloro-2-iodo- [ACD/Index Name]
26856-63-3 [RN]
32335-23-2 [RN]
trichloroiodopyridine

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

Density: 2.2±0.1 g/cm3
Boiling Point: 292.2±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: 130.5±25.9 °C
Index of Refraction: 1.661
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 423.24
ACD/KOC (pH 5.5): 2640.69
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 423.24
ACD/KOC (pH 7.4): 2640.69
Polar Surface Area: 13 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 140.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.00346 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):  5.074
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8597
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5959
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1749
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 8.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  7.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.00584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0177 E-12 cm3/molecule-sec
      Half-Life =   605.705 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.6
      Log Koc:  2.383 

 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 = 2.307 (BCF = 202.8)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1548  hours   (64.49 days)
    Half-Life from Model Lake : 1.703E+004  hours   (709.7 days)

 Removal In Wastewater Treatment:
    Total removal:              26.15  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            1.45e+004    1000       
   Water     5.78            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  1.95            3.89e+004    0          
     Persistence Time: 5.42e+003 hr

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