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Search term: 108279-89-6 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-4,6-dimethoxypyridine | C7H8ClNO2

2-Chloro-4,6-dimethoxypyridine

  • Molecular FormulaC7H8ClNO2
  • Average mass173.597 Da
  • Monoisotopic mass173.024353 Da
  • ChemSpider ID9063668

More details:

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

108279-89-6 [RN]
2-Chlor-4,6-dimethoxypyridin [German] [ACD/IUPAC Name]
2-Chloro-4,6-dimethoxypyridine [ACD/IUPAC Name]
2-Chloro-4,6-diméthoxypyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-4,6-dimethoxy- [ACD/Index Name]
[108279-89-6] [RN]
2-Chloro-4,6-dimethoxy-pyridine
DS-16557
MFCD11113389
PYRIDINE,2-CHLORO-4,6-DIMETHOXY-

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: 1.2±0.1 g/cm3
    Boiling Point: 243.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±3.0 kJ/mol
    Flash Point: 100.9±25.9 °C
    Index of Refraction: 1.509
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.22
    ACD/KOC (pH 5.5): 472.19
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.26
    ACD/KOC (pH 7.4): 472.67
    Polar Surface Area: 31 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 142.6±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0421  (Modified Grain method)
    Subcooled liquid VP: 0.065 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):  1018
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6986.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.446E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -3.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5917
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5761
   Biowin6 (MITI Non-Linear Model):   0.4402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0809
 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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 5.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  6.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  5.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3169 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 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 = 0.891 (BCF = 7.773)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      74.81  hours   (3.117 days)
    Half-Life from Model Lake :      926.6  hours   (38.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.503           7.7          1000       
   Water     29.6            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 772 hr

    Click to predict properties on the Chemicalize site


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