ChemSpider 2D Image | 2-[(2R)-2-Butanyl]-3-methoxypyrazine | C9H14N2O

2-[(2R)-2-Butanyl]-3-methoxypyrazine

  • Molecular FormulaC9H14N2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324450
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-[(2R)-2-Butanyl]-3-methoxypyrazin [German] [ACD/IUPAC Name]
2-[(2R)-2-Butanyl]-3-methoxypyrazine [ACD/IUPAC Name]
2-[(2R)-2-Butanyl]-3-méthoxypyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-methoxy-3-[(1R)-1-methylpropyl]- [ACD/Index Name]
24168-70-5 [RN]
246-050-9 [EINECS]
2-Methoxy-3-(1-methylpropyl)pyrazine
UNII-62UR370ONE

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

ZINC00407077 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Modified Grain method)
    Subcooled liquid VP: 0.0532 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):  229.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6492.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.5100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 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):  7.09 Pa (0.0532 mm Hg)
  Log Koa (Koawin est  ): 6.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  8.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7516 E-12 cm3/molecule-sec
      Half-Life =     1.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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 = 1.505 (BCF = 31.99)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      186.8  hours   (7.783 days)
    Half-Life from Model Lake :       2146  hours   (89.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            33.1         1000       
   Water     20              900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

Click to predict properties on the Chemicalize site