ChemSpider 2D Image | 2-Methoxy-4,6-dimethylnicotinonitrile | C9H10N2O

2-Methoxy-4,6-dimethylnicotinonitrile

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID517471

More details:






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

2-Methoxy-4,6-dimethylnicotinonitril [German] [ACD/IUPAC Name]
2-Methoxy-4,6-dimethylnicotinonitrile [ACD/IUPAC Name]
2-Méthoxy-4,6-diméthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-methoxy-4,6-dimethyl- [ACD/Index Name]
[65515-39-1]
16298-03-6 [RN]
2-methoxy-3-cyano-4,6-dimethylpyridine
2-methoxy-4 6-dimethylnicotinonitrile
2-METHOXY-4,6-DIMETHYL NICOTINONITRILE
2-Methoxy-4,6-dimethyl-nicotinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2600/0110535 [DBID]
Maybridge1_006023 [DBID]
ZINC00075099 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 294.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.6±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 205.13
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.92
ACD/KOC (pH 7.4): 205.14
Polar Surface Area: 46 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 147.5±5.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00295  (Modified Grain method)
    Subcooled liquid VP: 0.00779 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):  737.4
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6277.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.537E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -5.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0640
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.4241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7366
 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):  1.04 Pa (0.00779 mm Hg)
  Log Koa (Koawin est  ): 7.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0120 E-12 cm3/molecule-sec
      Half-Life =     1.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191
      Log Koc:  2.281 

 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 = 0.826 (BCF = 6.7)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+004  hours   (693.5 days)
    Half-Life from Model Lake : 1.817E+005  hours   (7570 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.345           42.7         1000       
   Water     25.1            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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