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Search term: 122307-41-9 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-3-methoxy-2-methylpyridine 1-oxide | C7H8ClNO2

4-Chloro-3-methoxy-2-methylpyridine 1-oxide

  • Molecular FormulaC7H8ClNO2
  • Average mass173.597 Da
  • Monoisotopic mass173.024353 Da
  • ChemSpider ID4260208

More details:

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

122307-41-9 [RN]
1-Oxyde de 4-chloro-3-méthoxy-2-méthylpyridine [French] [ACD/IUPAC Name]
4861203 [Beilstein]
4-Chlor-3-methoxy-2-methylpyridin-1-oxid [German] [ACD/IUPAC Name]
4-CHLORO-3-METHOXY-2-METHYLPYRIDIN-1-IUM-1-OLATE
4-Chloro-3-methoxy-2-methylpyridine 1-oxide [ACD/IUPAC Name]
4-Chloro-3-methoxy-2-methylpyridine N-oxide
602-491-2 [EINECS]
MFCD03093995 [MDL number]
Pyridine, 4-chloro-3-methoxy-2-methyl-, 1-oxide [ACD/Index Name]
More...

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

542172_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 163.2±26.5 °C
Index of Refraction: 1.527
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.31
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.32
Polar Surface Area: 35 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 138.8±7.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)
    Subcooled liquid VP: 0.00472 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):  2530
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2093.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4524
   Biowin6 (MITI Non-Linear Model):   0.3006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0304
 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):  0.629 Pa (0.00472 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5661 E-12 cm3/molecule-sec
      Half-Life =     4.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.3
      Log Koc:  2.726 

 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 = 0.530 (BCF = 3.386)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       4708  hours   (196.2 days)
    Half-Life from Model Lake : 5.147E+004  hours   (2145 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            100          1000       
   Water     34.2            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0919          8.1e+003     0          
     Persistence Time: 951 hr

Click to predict properties on the Chemicalize site


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