ChemSpider 2D Image | 2-Hydroxy-4-methoxymethyl-6-methyl-nicotinonitrile | C9H10N2O2

2-Hydroxy-4-methoxymethyl-6-methyl-nicotinonitrile

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID85717

More details:

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

13530-95-5 [RN]
2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
2-Hydroxy-4-methoxymethyl-6-methyl-nicotinonitrile
3-pyridinecarbonitrile, 1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6339-38-4 [RN]
MFCD00186521 [MDL number]
1,2-DIHYDRO-4-(METHOXYMETHYL)-6-METHYL-2-OXO-3-PYRIDINE CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_015019 [DBID]
MLS000104709 [DBID]
NSC 13132 [DBID]
NSC13132 [DBID]
SMR000054642 [DBID]
ZERO/005273 [DBID]
ZINC00050275 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 185.9±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 145.1±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  1.445e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -10.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8325
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4382
   Biowin6 (MITI Non-Linear Model):   0.2481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1957
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7390 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+009  hours   (4.479E+007 days)
    Half-Life from Model Lake : 1.173E+010  hours   (4.887E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.03e-005       6.81         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

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