ChemSpider 2D Image | 2,6-Dichloro-4-(trichloromethyl)pyridine | C6H2Cl5N

2,6-Dichloro-4-(trichloromethyl)pyridine

  • Molecular FormulaC6H2Cl5N
  • Average mass265.352 Da
  • Monoisotopic mass262.862976 Da
  • ChemSpider ID81039

More details:

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

2,6-Dichlor-4-(trichlormethyl)pyridin [German] [ACD/IUPAC Name]
2,6-Dichloro-4-(trichloromethyl)pyridine [ACD/IUPAC Name]
2,6-Dichloro-4-(trichlorométhyl)pyridine [French] [ACD/IUPAC Name]
22652-14-8 [RN]
Pyridine, 2,6-dichloro-4-(trichloromethyl)- [ACD/Index Name]
23217-86-9 [RN]
MFCD03788280 [MDL number]
'MFCD03788280
PS-10657
PYRIDINE,2,6-DICHLORO-4-(TRICHLOROMETHYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02510659 [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: 304.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 166.6±12.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 53.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 484.63
    ACD/KOC (pH 5.5): 2909.50
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 484.63
    ACD/KOC (pH 7.4): 2909.50
    Polar Surface Area: 13 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 157.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00288  (Modified Grain method)
    Subcooled liquid VP: 0.00835 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):  7.501
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.379 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -1.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4163
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6602  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0111
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1035
 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):  1.11 Pa (0.00835 mm Hg)
  Log Koa (Koawin est  ): 5.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  8.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.73E-005 
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  6.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0246 E-12 cm3/molecule-sec
      Half-Life =   434.051 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.9
      Log Koc:  2.791 

 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 = 2.377 (BCF = 238.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000743 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.946  hours
    Half-Life from Model Lake :      168.7  hours   (7.03 days)

 Removal In Wastewater Treatment:
    Total removal:              44.50  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    27.05  percent
    Total to Air:               17.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            1.04e+004    1000       
   Water     3.62            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  1.55            3.89e+004    0          
     Persistence Time: 3.16e+003 hr

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