ChemSpider 2D Image | 6-ethynyl-1,2-dihydropyridin-2-one | C7H5NO

6-ethynyl-1,2-dihydropyridin-2-one

  • Molecular FormulaC7H5NO
  • Average mass119.121 Da
  • Monoisotopic mass119.037117 Da
  • ChemSpider ID8278684

More details:

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

145143-31-3 [RN]
6-Ethinyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
6-ethynyl-1,2-dihydropyridin-2-one
6-Éthynyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1849231-94-2 [RN]
2(1H)-Pyridinone, 6-ethynyl- (9CI)
2(1H)-Pyridinone,6-ethynyl-
2(1H)-Pyridinone,6-ethynyl-(9CI)
6-Ethynyl-1H-pyridin-2-one
6-ethynyl-2(1H)-Pyridinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 282.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 156.9±10.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 33.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.73
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.23
    Polar Surface Area: 29 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 102.0±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000493  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  9.906e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5633e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.800E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -6.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9010
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5029
   Biowin6 (MITI Non-Linear Model):   0.5145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0476
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 6.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3200 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.31
      Log Koc:  1.988 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+005  hours   (7500 days)
    Half-Life from Model Lake : 1.964E+006  hours   (8.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.071           3.62         1000       
   Water     39.7            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 531 hr

    Click to predict properties on the Chemicalize site


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