ChemSpider 2D Image | 3-Phenyl-2-pyrazinol | C10H8N2O

3-Phenyl-2-pyrazinol

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID137374

More details:

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

2(1H)-Pyrazinone, 3-phenyl- [ACD/Index Name]
2882-18-0 [RN]
2-pyrazinol, 3-phenyl- [ACD/Index Name]
3-Phenyl-2-pyrazinol [German] [ACD/IUPAC Name]
3-Phenyl-2-pyrazinol [ACD/IUPAC Name]
3-Phényl-2-pyrazinol [French] [ACD/IUPAC Name]
3-Phenylpyrazin-2(1H)-one
3-phenylpyrazin-2-ol
73200-73-4 [RN]
[73200-73-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E131SU560G [DBID]
UNII:E131SU560G [DBID]
UNII-E131SU560G [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: 457.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 230.5±27.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 86.48
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 3.09
    ACD/KOC (pH 7.4): 56.71
    Polar Surface Area: 46 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 139.6±3.0 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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  2073
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2388.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.175E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3800
   Biowin6 (MITI Non-Linear Model):   0.2887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1378
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  9.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.0077 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0998 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1199
      Log Koc:  3.079 

 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 = 0.618 (BCF = 4.15)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+005  hours   (1.01E+004 days)
    Half-Life from Model Lake : 2.644E+006  hours   (1.102E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0605          8.09         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 646 hr

    Click to predict properties on the Chemicalize site


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