ChemSpider 2D Image | 18-ANE-S6 | C12H24S6

18-ANE-S6

  • Molecular FormulaC12H24S6
  • Average mass360.709 Da
  • Monoisotopic mass360.020233 Da
  • ChemSpider ID288639

More details:

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

1,4,7,10,13,16-Hexathiacyclooctadecan [German] [ACD/IUPAC Name]
1,4,7,10,13,16-HEXATHIACYCLOOCTADECANE [ACD/Index Name] [ACD/IUPAC Name]
1,4,7,10,13,16-Hexathiacyclooctadécane [French] [ACD/IUPAC Name]
18-ANE-S6
18-Ethano-S6
296-41-3 [RN]
hexathia-18-crown-6
MFCD00010832
6HQF7QSU1C

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

143957 [DBID]
52917_FLUKA [DBID]
AIDS016219 [DBID]
AIDS-016219 [DBID]
NSC 295590 [DBID]
NSC295590 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 296.9±25.8 °C
Index of Refraction: 1.574
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2577.01
ACD/KOC (pH 5.5): 9622.17
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2577.01
ACD/KOC (pH 7.4): 9622.17
Polar Surface Area: 152 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 316.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.73E-007 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):  3.729
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   3.38E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5758
   Biowin2 (Non-Linear Model)     :   0.1078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1242
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.1150
     BioHC Half-Life (days)     : 1303.1577

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7296 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+005
      Log Koc:  5.409 

 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 = 2.145 (BCF = 139.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.29E+012  hours   (1.371E+011 days)
    Half-Life from Model Lake : 3.589E+013  hours   (1.495E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1e-008          2.18         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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