Found 24 results

Search term: MF = 'C_{8}H_{7}N_{2}O_{3}'
ChemSpider 2D Image | 3-Cyano-4-(methoxymethyl)-6-oxo-1,6-dihydro-2-pyridinolate | C8H7N2O3

3-Cyano-4-(methoxymethyl)-6-oxo-1,6-dihydro-2-pyridinolate

  • Molecular FormulaC8H7N2O3
  • Average mass179.153 Da
  • Monoisotopic mass179.046219 Da
  • ChemSpider ID3049228

  • Charge - Charge

More details:

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

3-Cyan-4-(methoxymethyl)-6-oxo-1,6-dihydro-2-pyridinolat [German] [ACD/IUPAC Name]
3-Cyano-4-(methoxymethyl)-6-oxo-1,6-dihydro-2-pyridinolate [ACD/IUPAC Name]
3-Cyano-4-(méthoxyméthyl)-6-oxo-1,6-dihydro-2-pyridinolate [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,6-dihydro-2-hydroxy-4-(methoxymethyl)-6-oxo-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 341.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.7±6.0 kJ/mol
Flash Point: 160.1±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 5.26E-008 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):  1.3e+005
       log Kow used: -2.28 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -12.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5931
   Biowin6 (MITI Non-Linear Model):   0.4548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0166
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7430 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (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: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+011  hours   (1.217E+010 days)
    Half-Life from Model Lake : 3.187E+012  hours   (1.328E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.33e-006       10.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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