ChemSpider 2D Image | 2-[(~2~H_3_)Methyloxy]pyrazine | C5H3D3N2O

2-[(2H3)Methyloxy]pyrazine

  • Molecular FormulaC5H3D3N2O
  • Average mass113.132 Da
  • Monoisotopic mass113.066841 Da
  • ChemSpider ID10563995

  • Non-standard isotope - Non-standard isotope

More details:

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

2-[(2H3)Methyloxy]pyrazin [German] [ACD/IUPAC Name]
2-[(2H3)Methyloxy]pyrazine [ACD/IUPAC Name]
2-[(2H3)Méthyloxy]pyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-(methyl-d3-oxy)- [ACD/Index Name]
2-Methoxy-1,4-diazine
2-Methoxy-d3-pyrazine
32046-21-2 [RN]
Methoxy-d3-pyrazine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 153.6±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.67
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.68
Polar Surface Area: 35 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 99.9±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) =  0.92
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Yamagami,C et al. (1990a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  61 @ 29 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.587e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5137e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -4.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8270
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6048
   Biowin6 (MITI Non-Linear Model):   0.7406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  195 Pa (1.46 mm Hg)
  Log Koa (Koawin est  ): 4.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-008 
       Octanol/air (Koa) model:  2.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-007 
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3662 E-12 cm3/molecule-sec
      Half-Life =     3.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.77
      Log Koc:  1.106 

 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: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      392.4  hours   (16.35 days)
    Half-Life from Model Lake :       4369  hours   (182 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.54            76.2         1000       
   Water     43.4            360          1000       
   Soil      52              720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 379 hr

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