ChemSpider 2D Image | 2,3,4-Trichloropyridine | C5H2Cl3N

2,3,4-Trichloropyridine

  • Molecular FormulaC5H2Cl3N
  • Average mass182.435 Da
  • Monoisotopic mass180.925278 Da
  • ChemSpider ID10573042

More details:

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

2,3,4-Trichloropyridine [ACD/IUPAC Name]
2,3,4-Trichloropyridine [French] [ACD/IUPAC Name]
2,3,4-Trichlorpyridin [German] [ACD/IUPAC Name]
55934-02-6 [RN]
Pyridine, 2,3,4-trichloro- [ACD/Index Name]
"2,3,4-TRICHLOROPYRIDINE"
[55934-02-6] [RN]
2,3,4-trichloro-pyridine
29154-14-1 [RN]
3-(7-methoxybenzofuran-2-yl)-4-methyl-5-(p-tolylmethylsulfanyl)-1,2,4-triazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 224.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.2±3.0 kJ/mol
    Flash Point: 111.2±11.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 39.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.07
    ACD/KOC (pH 5.5): 816.16
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.07
    ACD/KOC (pH 7.4): 816.16
    Polar Surface Area: 13 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 118.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Modified Grain method)
    Subcooled liquid VP: 0.146 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):  245.9
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1370.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0411
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9620  (months      )
   Biowin4 (Primary Survey Model) :   3.0698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1708
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 4.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  1.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  1.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0535 E-12 cm3/molecule-sec
      Half-Life =   200.079 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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 = 1.408 (BCF = 25.6)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.747  hours
    Half-Life from Model Lake :        176  hours   (7.332 days)

 Removal In Wastewater Treatment:
    Total removal:              11.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.69  percent
    Total to Air:                7.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.74            4.8e+003     1000       
   Water     15.1            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 1e+003 hr

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