ChemSpider 2D Image | 4-Oxo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-2-carboxylic acid | C11H8N2O3S

4-Oxo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-2-carboxylic acid

  • Molecular FormulaC11H8N2O3S
  • Average mass248.258 Da
  • Monoisotopic mass248.025558 Da
  • ChemSpider ID573197

More details:

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

2H-[1,3]Thiazino[3,2-a]benzimidazole-2-carboxylic acid, 3,4-dihydro-4-oxo- [ACD/Index Name]
4-Oxo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-2-carbonsäure [German] [ACD/IUPAC Name]
4-Oxo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-2-carboxylic acid [ACD/IUPAC Name]
Acide 4-oxo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole-2-carboxylique [French] [ACD/IUPAC Name]
374911-97-4 [RN]
4-oxo-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazole-2-carboxylic acid
4-oxo-3,10-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-2-carboxylate
4-Oxo-3,4-dihydro-2H-1-thia-4a,9-diaza-fluorene-2-carboxylic acid
4-oxo-3,4-dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazine-2-carboxylic acid
AC1LD0ES
More...

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

EU-0042871 [DBID]
MLS000027460 [DBID]
SMR000040155 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 562.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.8±32.9 °C
    Index of Refraction: 1.809
    Molar Refractivity: 63.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): -1.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 78.8±7.0 dyne/cm
    Molar Volume: 146.0±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.14E-008 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):  6562
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42822 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7020
   Biowin2 (Non-Linear Model)     :   0.5316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2198
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5606
 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):  1.22E-005 Pa (9.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  5.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.6427 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.18
      Log Koc:  1.049 

 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: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.839E+010  hours   (2.433E+009 days)
    Half-Life from Model Lake : 6.369E+011  hours   (2.654E+010 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       4.9e-006        1.04         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 618 hr

    Click to predict properties on the Chemicalize site


    Advertisement