ChemSpider 2D Image | MFCD01053411 | C17H12N2OS2

MFCD01053411

  • Molecular FormulaC17H12N2OS2
  • Average mass324.420 Da
  • Monoisotopic mass324.039093 Da
  • ChemSpider ID596608

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[4-(Methylsulfanyl)benzyliden][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-[4-(Methylsulfanyl)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-[4-(Méthylsulfanyl)benzylidène][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
311783-63-8 [RN]
MFCD01053411
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[4-(methylthio)phenyl]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
(2Z)-2-[4-(methylthio)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
2-(4-(METHYLTHIO)BENZYLIDENE)(1,3)THIAZOLO(3,2-A)BENZIMIDAZOL-3(2H)-ONE
2-(4-(Methylthio)benzylidene)benzo[4,5]imidazo[2,1-b]thiazol-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1476/0065111 [DBID]
AG-205/37007396 [DBID]
BIM-0025709.P001 [DBID]
ZINC00051538 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±32.9 °C
Index of Refraction: 1.740
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2464.00
ACD/KOC (pH 5.5): 9318.08
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2464.11
ACD/KOC (pH 7.4): 9318.51
Polar Surface Area: 85 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 233.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-011  (Modified Grain method)
    Subcooled liquid VP: 4.83E-009 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):  1.505
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.445E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.1683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0805
 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):  6.44E-007 Pa (4.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66 
       Octanol/air (Koa) model:  42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.2942 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 2.697 (BCF = 497.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.866E+008  hours   (1.194E+007 days)
    Half-Life from Model Lake : 3.126E+009  hours   (1.303E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00593         0.976        1000       
   Water     11              900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  6.74            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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