ChemSpider 2D Image | 2,3,5-Trichloro-6-methoxypyridine | C6H4Cl3NO

2,3,5-Trichloro-6-methoxypyridine

  • Molecular FormulaC6H4Cl3NO
  • Average mass212.461 Da
  • Monoisotopic mass210.935852 Da
  • ChemSpider ID83313

More details:

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

2,3,5-Trichlor-6-methoxypyridin [German] [ACD/IUPAC Name]
2,3,5-Trichloro-6-methoxypyridine [ACD/IUPAC Name]
2,3,5-Trichloro-6-méthoxypyridine [French] [ACD/IUPAC Name]
250-697-2 [EINECS]
2-methoxy-3,5,6-trichloropyridine
31557-34-3 [RN]
Pyridine, 2,3,5-trichloro-6-methoxy- [ACD/Index Name]
2,3,5-trichloro-6-methoxy-pyridine
DS-19327
EINECS 250-697-2
More...

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

HRT7GB596J [DBID]
UNII:HRT7GB596J [DBID]
UNII-HRT7GB596J [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1364.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 31557343; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 238.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 98.0±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.03
ACD/KOC (pH 5.5): 1292.75
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.03
ACD/KOC (pH 7.4): 1292.75
Polar Surface Area: 22 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 142.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0221 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):  60.36
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  750.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -2.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0765
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8376  (months      )
   Biowin4 (Primary Survey Model) :   3.1036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2733
 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):  2.95 Pa (0.0221 mm Hg)
  Log Koa (Koawin est  ): 5.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-005 
       Mackay model           :  8.14E-005 
       Octanol/air (Koa) model:  9.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8758 E-12 cm3/molecule-sec
      Half-Life =    12.212 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 1.821 (BCF = 66.2)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.22  hours
    Half-Life from Model Lake :      233.7  hours   (9.739 days)

 Removal In Wastewater Treatment:
    Total removal:              12.98  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.40  percent
    Total to Air:                4.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66            293          1000       
   Water     11.7            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.564           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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