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Search term: MF = 'C_{11}H_{8}N_{2}O_{2}S'
ChemSpider 2D Image | 7-Methoxy-9-thia-1,4a-diaza-fluoren-2-one | C11H8N2O2S

7-Methoxy-9-thia-1,4a-diaza-fluoren-2-one

  • Molecular FormulaC11H8N2O2S
  • Average mass232.258 Da
  • Monoisotopic mass232.030655 Da
  • ChemSpider ID621195

More details:

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

2H-Pyrimido[2,1-b]benzothiazol-2-one, 8-methoxy- [ACD/Index Name]
7-Methoxy-9-thia-1,4a-diaza-fluoren-2-one
8-Methoxy-2H-pyrimido[2,1-b][1,3]benzothiazol-2-on [German] [ACD/IUPAC Name]
8-Methoxy-2H-pyrimido[2,1-b][1,3]benzothiazol-2-one [ACD/IUPAC Name]
8-Méthoxy-2H-pyrimido[2,1-b][1,3]benzothiazol-2-one [French] [ACD/IUPAC Name]
32329-52-5 [RN]
8-methoxy-5-hydropyrimidino[2,1-b]benzothiazol-2-one
WAY-325046

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

A2991/0126046 [DBID]
BAS 09588740 [DBID]
ChemDiv2_001696 [DBID]
ZINC00104729 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 421.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±29.3 °C
Index of Refraction: 1.726
Molar Refractivity: 62.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.93
ACD/KOC (pH 5.5): 179.92
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.93
ACD/KOC (pH 7.4): 179.92
Polar Surface Area: 67 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 157.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1090
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.8764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5012
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1213 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1228
      Log Koc:  3.089 

 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 = 0.593 (BCF = 3.915)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+008  hours   (2.124E+007 days)
    Half-Life from Model Lake : 5.562E+009  hours   (2.318E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2e-005          3.14         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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