ChemSpider 2D Image | 2,3-Dichloro-6-methoxypyridine | C6H5Cl2NO

2,3-Dichloro-6-methoxypyridine

  • Molecular FormulaC6H5Cl2NO
  • Average mass178.016 Da
  • Monoisotopic mass176.974823 Da
  • ChemSpider ID2286535

More details:

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

2,3-Dichlor-6-methoxypyridin [German] [ACD/IUPAC Name]
2,3-dichloro-6-methoxy-pyridine
2,3-Dichloro-6-methoxypyridine [ACD/IUPAC Name]
2,3-Dichloro-6-méthoxypyridine [French] [ACD/IUPAC Name]
280-618-7 [EINECS]
83732-68-7 [RN]
Pyridine, 2,3-dichloro-6-methoxy- [ACD/Index Name]
[83732-68-7] [RN]
DS-17301
MFCD08669402 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 218.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 86.0±25.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 40.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.49
    ACD/KOC (pH 5.5): 648.31
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.49
    ACD/KOC (pH 7.4): 648.31
    Polar Surface Area: 22 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 130.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0689  (Modified Grain method)
    Subcooled liquid VP: 0.097 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):  319.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3094.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.045E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2753
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3735
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5802
 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):  12.9 Pa (0.097 mm Hg)
  Log Koa (Koawin est  ): 4.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  1.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.38E-006 
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  1.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6677 E-12 cm3/molecule-sec
      Half-Life =     6.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 1.325 (BCF = 21.11)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.279  hours
    Half-Life from Model Lake :      191.3  hours   (7.97 days)

 Removal In Wastewater Treatment:
    Total removal:               9.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.28  percent
    Total to Air:                6.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.94            154          1000       
   Water     16.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


    Advertisement