ChemSpider 2D Image | 2,6-Lutidine oxide | C7H9NO

2,6-Lutidine oxide

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID13463

More details:

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

1073-23-0 [RN]
1-Oxyde de 2,6-diméthylpyridine [French] [ACD/IUPAC Name]
2,6-dimethylpyridin-1-ium-1-olate
2,6-Dimethylpyridin-1-oxid [German] [ACD/IUPAC Name]
2,6-Dimethylpyridine 1-oxide [ACD/IUPAC Name]
2,6-Dimethylpyridine N-oxide
2,6-Dimethylpyridine oxide
2,6-Dimethylpyridine-1-oxide
2,6-Dimethyl-pyridine-N-oxide
2,6-Lutidine 1-oxide
More...

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

AI3-60115 [DBID]
CCRIS 4693 [DBID]
NSC 18258 [DBID]
NSC 60738 [DBID]
ZINC01769026 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 290.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 129.4±18.7 °C
Index of Refraction: 1.510
Molar Refractivity: 36.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.67
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.67
Polar Surface Area: 25 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 33.1±7.0 dyne/cm
Molar Volume: 122.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.049  (Modified Grain method)
    Subcooled liquid VP: 0.0651 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):  5948
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4642.3 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]:  1.346E-006 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)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.4790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  8.68 Pa (0.0651 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9336 E-12 cm3/molecule-sec
      Half-Life =     3.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.752 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    :  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 = 0.393 (BCF = 2.469)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      485.9  hours   (20.24 days)
    Half-Life from Model Lake :       5394  hours   (224.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.24            87.5         1000       
   Water     37.2            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 415 hr

Click to predict properties on the Chemicalize site


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