ChemSpider 2D Image | Pyrido[2',3':5,6][1,4]oxathiino[2,3-b]pyrazine | C9H5N3OS

Pyrido[2',3':5,6][1,4]oxathiino[2,3-b]pyrazine

  • Molecular FormulaC9H5N3OS
  • Average mass203.221 Da
  • Monoisotopic mass203.015335 Da
  • ChemSpider ID10524438

More details:

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

Pyrido[2',3':5,6][1,4]oxathiino[2,3-b]pyrazin [German] [ACD/IUPAC Name]
Pyrido[2',3':5,6][1,4]oxathiino[2,3-b]pyrazine [ACD/Index Name] [ACD/IUPAC Name]
Pyrido[2',3':5,6][1,4]oxathiino[2,3-b]pyrazine [French] [ACD/IUPAC Name]
88078-85-7 [RN]
MFCD28340023

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 185.3±27.9 °C
Index of Refraction: 1.710
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.31
ACD/KOC (pH 5.5): 289.73
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.31
ACD/KOC (pH 7.4): 289.73
Polar Surface Area: 73 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 81.4±3.0 dyne/cm
Molar Volume: 136.3±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000257 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):  233.8
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1193.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -5.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6281
   Biowin2 (Non-Linear Model)     :   0.6755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3104
   Biowin6 (MITI Non-Linear Model):   0.1327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1780
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 7.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  4.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  0.000344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8682 E-12 cm3/molecule-sec
      Half-Life =     2.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 0.333 (BCF = 2.153)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+004  hours   (1140 days)
    Half-Life from Model Lake : 2.987E+005  hours   (1.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.332           66.4         1000       
   Water     36.9            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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