ChemSpider 2D Image | 2,5-Diethoxypyrazine | C8H12N2O2

2,5-Diethoxypyrazine

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID9248962

More details:

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

2,5-Diethoxypyrazin [German] [ACD/IUPAC Name]
2,5-Diethoxypyrazine [ACD/IUPAC Name]
2,5-Diéthoxypyrazine [French] [ACD/IUPAC Name]
38629-25-3 [RN]
Pyrazine, 2,5-diethoxy- [ACD/Index Name]
"2,5-DIETHOXYPYRAZINE"|"2,5-DIETHOXYPYRAZINE"

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

Density: 1.1±0.1 g/cm3
Boiling Point: 226.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 82.3±16.2 °C
Index of Refraction: 1.486
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.66
ACD/KOC (pH 5.5): 355.06
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.66
ACD/KOC (pH 7.4): 355.07
Polar Surface Area: 44 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 156.9±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Modified Grain method)
    Subcooled liquid VP: 0.0296 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):  219.7
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7183
   Biowin6 (MITI Non-Linear Model):   0.8105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8941
 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):  3.95 Pa (0.0296 mm Hg)
  Log Koa (Koawin est  ): 7.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-007 
       Octanol/air (Koa) model:  3.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.08E-005 
       Octanol/air (Koa) model:  0.000243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5410 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.91
      Log Koc:  1.490 

 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 = 1.514 (BCF = 32.65)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      507.5  hours   (21.15 days)
    Half-Life from Model Lake :       5646  hours   (235.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.648           17.7         1000       
   Water     19.9            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.348           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement