Found 138 results

Search term: MF = 'C_{16}H_{10}N_{2}O_{3}S'
ChemSpider 2D Image | (2Z)-2-(3,4-Dihydroxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C16H10N2O3S

(2Z)-2-(3,4-Dihydroxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC16H10N2O3S
  • Average mass310.327 Da
  • Monoisotopic mass310.041199 Da
  • ChemSpider ID1300601

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3,4-Dihydroxybenzyliden)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(3,4-Dihydroxybenzylidène)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[(3,4-dihydroxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
1622998-03-1 [RN]
2-(3,4-Dihydroxy-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one
2-[(3,4-dihydroxyphenyl)methylene]-1,3-thiazolidino[3,2-a]benzimidazol-3-one
2-hydroxy-4-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-9-ium-2(3H)-ylidene)methyl]benzenolate
2-hydroxy-4-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-9-ium-2(3H)-ylidene)methyl]phenolate

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

ZINC00111119 [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: 602.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 318.2±34.3 °C
    Index of Refraction: 1.785
    Molar Refractivity: 83.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.98
    ACD/KOC (pH 5.5): 1256.09
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 133.89
    ACD/KOC (pH 7.4): 1121.35
    Polar Surface Area: 101 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 70.3±7.0 dyne/cm
    Molar Volume: 198.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  149.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  589.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -16.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.6033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 19.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  3.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2655 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+004
      Log Koc:  4.111 

 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 = 1.495 (BCF = 31.26)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.528E+014  hours   (3.137E+013 days)
    Half-Life from Model Lake : 8.213E+015  hours   (3.422E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.06e-006       0.944        1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement