ChemSpider 2D Image | 2-Chloro-3-(trichloromethyl)pyridine | C6H3Cl4N

2-Chloro-3-(trichloromethyl)pyridine

  • Molecular FormulaC6H3Cl4N
  • Average mass230.907 Da
  • Monoisotopic mass228.901962 Da
  • ChemSpider ID527363

More details:

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

2-Chlor-3-(trichlormethyl)pyridin [German] [ACD/IUPAC Name]
2-Chloro-3-(trichloromethyl)pyridine [ACD/IUPAC Name]
2-Chloro-3-(trichlorométhyl)pyridine [French] [ACD/IUPAC Name]
72648-12-5 [RN]
Pyridine, 2-chloro-3-(trichloromethyl)- [ACD/Index Name]
T6NJ BG CXGGG [WLN]
α,α,α,2-Tetrachloro-α-picoline
[72648-12-5] [RN]
1-(2-Aminoethyl)cyclopentanol [ACD/IUPAC Name]
2-chloro-3-(trichloromethyl)-pyridine
More...

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

EU-0066805 [DBID]
ZINC00226186 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 291.5±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: 157.8±11.5 °C
Index of Refraction: 1.576
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.47
ACD/KOC (pH 5.5): 1348.25
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.47
ACD/KOC (pH 7.4): 1348.25
Polar Surface Area: 13 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 145.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0198  (Modified Grain method)
    Subcooled liquid VP: 0.0345 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):  41.3
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2175
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4104
 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):  4.6 Pa (0.0345 mm Hg)
  Log Koa (Koawin est  ): 6.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  8.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  6.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0477 E-12 cm3/molecule-sec
      Half-Life =   224.275 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.4
      Log Koc:  2.590 

 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 = 1.881 (BCF = 76.03)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.51  hours   (2.396 days)
    Half-Life from Model Lake :      754.7  hours   (31.45 days)

 Removal In Wastewater Treatment:
    Total removal:              10.80  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.84  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.95            5.38e+003    1000       
   Water     7.68            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.55            3.89e+004    0          
     Persistence Time: 3.87e+003 hr

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