ChemSpider 2D Image | [(6E)-2-Methyl-11-oxobenzo[b]thianthren-6(11H)-ylidene]cyanamide | C18H10N2OS2

[(6E)-2-Methyl-11-oxobenzo[b]thianthren-6(11H)-ylidene]cyanamide

  • Molecular FormulaC18H10N2OS2
  • Average mass334.415 Da
  • Monoisotopic mass334.023468 Da
  • ChemSpider ID8672353

  • Double-bond stereo - Double-bond stereo

More details:

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

[(6E)-2-Methyl-11-oxobenzo[b]thianthren-6(11H)-yliden]cyanamid [German] [ACD/IUPAC Name]
[(6E)-2-Methyl-11-oxobenzo[b]thianthren-6(11H)-ylidene]cyanamide [ACD/IUPAC Name]
[(6E)-2-Méthyl-11-oxobenzo[b]thianthrén-6(11H)-ylidène]cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-[(6E)-2-methyl-11-oxobenzo[b]thianthren-6(11H)-ylidene]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 470.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.2±31.5 °C
Index of Refraction: 1.758
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1432.49
ACD/KOC (pH 5.5): 6320.18
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1432.49
ACD/KOC (pH 7.4): 6320.18
Polar Surface Area: 104 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 235.2±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.0609
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073974 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.1658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5956
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7068 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.047 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.991E+004
      Log Koc:  4.601 

 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 = 3.059 (BCF = 1146)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.889E+006  hours   (2.037E+005 days)
    Half-Life from Model Lake : 5.333E+007  hours   (2.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0324          3.99         1000       
   Water     3.74            900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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