ChemSpider 2D Image | 7-Methyl-2H-pyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-2-one | C10H7N3OS

7-Methyl-2H-pyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-2-one

  • Molecular FormulaC10H7N3OS
  • Average mass217.247 Da
  • Monoisotopic mass217.030975 Da
  • ChemSpider ID2540500

More details:

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

2H-Pyrido[1,2-a]thiazolo[5,4-e]pyrimidin-2-one, 7-methyl- [ACD/Index Name]
7-Methyl-2H-pyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-2-on [German] [ACD/IUPAC Name]
7-Methyl-2H-pyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-2-one [ACD/IUPAC Name]
7-Méthyl-2H-pyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-2-one [French] [ACD/IUPAC Name]
7-methyl-2-oxopyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-10-ium-1-ide
Pyrido[1,2-a]thiazolo[5,4-e]pyrimidin-10-ium, 1,2-dihydro-7-methyl-2-oxo-, inner salt
327026-24-4 [RN]
7-methyl-2H-pyrido[1,2-a]thiazolo[5,4-e]pyrimidin-2-one
7-methylpyrido[1,2-a][1,3]thiazolo[5,4-e]pyrimidin-10-ium-2-olate
AC1MMUBE
More...

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

EU-0035851 [DBID]
ZINC00257210 [DBID]
ZINC04257916 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 392.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.4±23.2 °C
    Index of Refraction: 1.800
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.64
    ACD/KOC (pH 5.5): 69.69
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 69.69
    Polar Surface Area: 70 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 139.2±7.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  3738
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3367.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.559E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6441
   Biowin2 (Non-Linear Model)     :   0.4810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4624
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 7.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  2.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.000229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2760 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 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 = 0.182 (BCF = 1.522)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.916E+004  hours   (1215 days)
    Half-Life from Model Lake : 3.182E+005  hours   (1.326E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0734          1.15         1000       
   Water     45.4            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 684 hr

    Click to predict properties on the Chemicalize site


    Advertisement