ChemSpider 2D Image | 3,6,9,14-tetrathiabicyclo(9.2.1)tetradeca-11,13-diene | C10H14S4

3,6,9,14-tetrathiabicyclo(9.2.1)tetradeca-11,13-diene

  • Molecular FormulaC10H14S4
  • Average mass262.478 Da
  • Monoisotopic mass261.997833 Da
  • ChemSpider ID331583

More details:






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

3,6,9,14-Tetrathiabicyclo(9.2.1)tetradeca-1(13),11-diene
3,6,9,14-tetrathiabicyclo(9.2.1)tetradeca-11,13-diene
3,6,9,14-Tetrathiabicyclo[9.2.1]tetradeca-1(13),11-dien [German] [ACD/IUPAC Name]
3,6,9,14-Tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene [ACD/IUPAC Name]
3,6,9,14-Tétrathiabicyclo[9.2.1]tétradéca-1(13),11-diène [French] [ACD/IUPAC Name]
3,6,9,14-Tetrathiabicyclo[9.2.1]tetradeca-11,13-diene [ACD/Index Name]
60147-18-4 [RN]
bis-3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-11-13-diene
KG2YKA51DD
MFCD00134190

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

361402_ALDRICH [DBID]
AIDS139975 [DBID]
AIDS-139975 [DBID]
NCI60_017635 [DBID]
NSC 650649 [DBID]
NSC650649 [DBID]
ZINC00389720 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 447.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 941.27
ACD/KOC (pH 5.5): 4679.35
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 941.27
ACD/KOC (pH 7.4): 4679.35
Polar Surface Area: 104 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 212.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  18.87
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.3278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1505
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0844
     BioHC Half-Life (days)     : 1214.4316

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.00841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3641 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 2.031 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+005  hours   (1.562E+004 days)
    Half-Life from Model Lake :  4.09E+006  hours   (1.704E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0166          3.04         1000       
   Water     12.3            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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