ChemSpider 2D Image | 2-[(2-Furylmethyl)sulfanyl]-6-methylpyrazine | C10H10N2OS

2-[(2-Furylmethyl)sulfanyl]-6-methylpyrazine

  • Molecular FormulaC10H10N2OS
  • Average mass206.264 Da
  • Monoisotopic mass206.051376 Da
  • ChemSpider ID91254

More details:

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

101005 [Beilstein]
2-[(2-Furanylmethyl)thio]-6-methylpyrazine
2-[(2-Furylmethyl)sulfanyl]-6-methylpyrazin [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)sulfanyl]-6-methylpyrazine [ACD/IUPAC Name]
2-[(2-Furylméthyl)sulfanyl]-6-méthylpyrazine [French] [ACD/IUPAC Name]
59303-09-2 [RN]
Pyrazine, 2-[(2-furanylmethyl)thio]-6-methyl- [ACD/Index Name]
T6N DNT B1 FS1- BT5OJ [WLN]
2-(2-Furylmethylthio)-6-methylpyrazine
2-(furan-2-ylmethylsulfanyl)-6-methylpyrazine
More...

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

9N5CX9A9WY [DBID]
FEMA 3189 [DBID]
FEMA No. 3189 [DBID]
UNII:9N5CX9A9WY [DBID]
UNII-9N5CX9A9WY [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 322.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 148.6±27.9 °C
Index of Refraction: 1.605
Molar Refractivity: 56.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.66
ACD/KOC (pH 5.5): 431.25
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.66
ACD/KOC (pH 7.4): 431.25
Polar Surface Area: 64 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 164.9±5.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000149  (Modified Grain method)
    Subcooled liquid VP: 0.000862 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):  198.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1881.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.6586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1254
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.115 Pa (0.000862 mm Hg)
  Log Koa (Koawin est  ): 7.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000942 
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.000837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9286 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1982
      Log Koc:  3.297 

 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 = 1.385 (BCF = 24.24)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2862  hours   (119.2 days)
    Half-Life from Model Lake : 3.134E+004  hours   (1306 days)

 Removal In Wastewater Treatment:
    Total removal:               3.87  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           2.29         1000       
   Water     21.1            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 990 hr

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