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Search term: MF = 'C_{18}H_{10}S'
ChemSpider 2D Image | 9-(1,4-Pentadiyn-3-ylidene)-9H-thioxanthene | C18H10S

9-(1,4-Pentadiyn-3-ylidene)-9H-thioxanthene

  • Molecular FormulaC18H10S
  • Average mass258.337 Da
  • Monoisotopic mass258.050323 Da
  • ChemSpider ID9497828

More details:

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

9-(1,4-Pentadiin-3-yliden)-9H-thioxanthen [German] [ACD/IUPAC Name]
9-(1,4-Pentadiyn-3-ylidene)-9H-thioxanthene [ACD/IUPAC Name]
9-(1,4-Pentadiyn-3-ylidène)-9H-thioxanthène [French] [ACD/IUPAC Name]
9H-Thioxanthene, 9-(1-ethynyl-2-propyn-1-ylidene)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 180.6±24.6 °C
Index of Refraction: 1.700
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10527.28
ACD/KOC (pH 5.5): 26348.93
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10527.28
ACD/KOC (pH 7.4): 26348.93
Polar Surface Area: 25 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 208.0±3.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.1341
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0093
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2626
     BioHC Half-Life (days)     :  18.3073

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.0845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4369 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.205999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.92E+005
      Log Koc:  5.593 

 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 = 2.988 (BCF = 971.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2933  hours   (122.2 days)
    Half-Life from Model Lake : 3.213E+004  hours   (1339 days)

 Removal In Wastewater Treatment:
    Total removal:              69.96  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0206          0.562        1000       
   Water     13.4            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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