ChemSpider 2D Image | MFCD01689989 | C7H6N2OS

MFCD01689989

  • Molecular FormulaC7H6N2OS
  • Average mass166.200 Da
  • Monoisotopic mass166.020081 Da
  • ChemSpider ID27080

More details:

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

18504-81-9 [RN]
1H,2H,3H-pyrido[2,3-b][1,4]thiazin-2-one
1H-Pyrido[2,3-b][1,4]thiazin-2(3H)-on [German] [ACD/IUPAC Name]
1H-Pyrido[2,3-b][1,4]thiazin-2(3H)-one [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrido[2,3-b][1,4]thiazin-2(3H)-one [French] [ACD/Index Name] [ACD/IUPAC Name]
2,3-DIHYDRO-1H-PYRIDO(2,3-B)(1,4)THIAZIN-2-ONE
242-388-6 [EINECS]
MFCD01689989
1H,3H-PYRIDO[2,3-B][1,4]THIAZIN-2-ONE
1H-Pyrido(2,3-b)(1,4)thiazin-2(3H)-one
More...

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

2PL1478Z1W [DBID]
BRN 0513741 [DBID]
UNII:2PL1478Z1W [DBID]
UNII-2PL1478Z1W [DBID]
  • Miscellaneous

    • Compound Source:

      Synthesis Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 399.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.3±26.5 °C
Index of Refraction: 1.636
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.53
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.54
Polar Surface Area: 67 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 121.5±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-006  (Modified Grain method)
    Subcooled liquid VP: 8.65E-005 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):  1.041e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8493e+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 :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7240
   Biowin2 (Non-Linear Model)     :   0.8458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3552
   Biowin6 (MITI Non-Linear Model):   0.2228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5030
 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):  0.0115 Pa (8.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00931 
       Mackay model           :  0.0204 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9109 E-12 cm3/molecule-sec
      Half-Life =     1.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.81
      Log Koc:  1.885 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.483E+008  hours   (1.035E+007 days)
    Half-Life from Model Lake : 2.709E+009  hours   (1.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.02e-005       37.2         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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