ChemSpider 2D Image | MFCD00186539 | C9H10N2O3

MFCD00186539

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID107177

More details:

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

2-Hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-Hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-Hydroxy-1-(2-hydroxyéthyl)-4-méthyl-6-oxo-1,6-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
2-HYDROXY-1-(2-HYDROXY-ETHYL)-4-METHYL-6-OXO-1,6-DIHYDRO-PYRIDINE-3-CARBONITRILE
3-Pyridinecarbonitrile, 1,6-dihydro-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxo- [ACD/Index Name]
MFCD00186539
1,2-dihydro-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxonicotinonitrile
202118-74-9 [RN]
28799-82-8 [RN]
29666-53-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2486/0105676 [DBID]
BAS 00103530 [DBID]
MLS000069028 [DBID]
SMR000001059 [DBID]
ZINC00128954 [DBID]
ZINC00390902 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 380.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±6.0 kJ/mol
    Flash Point: 184.0±27.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 47.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): -3.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 137.7±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  4.95e+004
       log Kow used: -1.87 (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
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4897
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7604
   Biowin6 (MITI Non-Linear Model):   0.7220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4326
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7230 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.806 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): 0.991 (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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+010  hours   (1.388E+009 days)
    Half-Life from Model Lake : 3.633E+011  hours   (1.514E+010 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       6.06e-005       7.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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