ChemSpider 2D Image | N-(6-Methoxy-2-pyridinyl)-2,2-dimethylpropanamide | C11H16N2O2

N-(6-Methoxy-2-pyridinyl)-2,2-dimethylpropanamide

  • Molecular FormulaC11H16N2O2
  • Average mass208.257 Da
  • Monoisotopic mass208.121185 Da
  • ChemSpider ID16497596

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

851102-40-4 [RN]
N-(6-Methoxy-2-pyridinyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(6-Methoxy-2-pyridinyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(6-Méthoxy-2-pyridinyl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(6-Methoxypyridin-2-yl)-2,2-dimethylpropanamide
N-(6-Methoxy-pyridin-2-yl)-2,2-dimethylpropionamide
Propanamide, N-(6-methoxy-2-pyridinyl)-2,2-dimethyl- [ACD/Index Name]
[851102-40-4] [RN]
2,2-dimethyl-N-[6-(methyloxy)-2-pyridinyl]propanamide
N-(6-Methoxypyridin-2-yl)-2,2-dimethylpropionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07366732 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 360.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.1±23.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.21
    ACD/KOC (pH 5.5): 417.75
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.23
    ACD/KOC (pH 7.4): 418.02
    Polar Surface Area: 51 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 189.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-006  (Modified Grain method)
    Subcooled liquid VP: 8.4E-005 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):  375.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6520
   Biowin2 (Non-Linear Model)     :   0.8361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.2889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  0.0112 Pa (8.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00958 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4056 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.5
      Log Koc:  2.077 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.284E+007  hours   (3.451E+006 days)
    Half-Life from Model Lake : 9.037E+008  hours   (3.765E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.24e-005       9.04         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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