ChemSpider 2D Image | α-Phenyl-2-pyrazineethanol | C12H12N2O

α-Phenyl-2-pyrazineethanol

  • Molecular FormulaC12H12N2O
  • Average mass200.236 Da
  • Monoisotopic mass200.094955 Da
  • ChemSpider ID187243

More details:






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

1-Phenyl-2-(2-pyrazinyl)ethanol [ACD/IUPAC Name]
1-Phenyl-2-(2-pyrazinyl)ethanol [German] [ACD/IUPAC Name]
1-Phényl-2-(2-pyrazinyl)éthanol [French] [ACD/IUPAC Name]
1-Phenyl-2-(pyrazin-2-yl)ethanol
2-Pyrazineethanol, α-phenyl- [ACD/Index Name]
36914-69-9 [RN]
α-Phenyl-2-pyrazineethanol
[36914-69-9]
1-phenyl-2-(pyrazin-2-yl)ethan-1-ol
1-Phenyl-2-pyrazin-2-yl ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00235147 [DBID]
BRN 0152504 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 152.4±26.5 °C
Index of Refraction: 1.608
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 122.51
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 122.52
Polar Surface Area: 46 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 167.7±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  4564
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9937
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2779
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3349
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8380 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.9
      Log Koc:  2.053 

 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 = -0.466 (BCF = 0.342)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.575E+007  hours   (2.74E+006 days)
    Half-Life from Model Lake : 7.173E+008  hours   (2.989E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000298        17.3         1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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