ChemSpider 2D Image | 1,4-Dioxa-7,10-dithiacyclododecane | C8H16O2S2

1,4-Dioxa-7,10-dithiacyclododecane

  • Molecular FormulaC8H16O2S2
  • Average mass208.341 Da
  • Monoisotopic mass208.059174 Da
  • ChemSpider ID158015

More details:

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

1,4-Dioxa-7,10-dithiacyclododecan [German] [ACD/IUPAC Name]
1,4-Dioxa-7,10-dithiacyclododecane [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxa-7,10-dithiacyclododécane [French] [ACD/IUPAC Name]
1,4-dioxa-7,10-dithia-cyclododecane
40254-01-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 163.2±26.5 °C
Index of Refraction: 1.494
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.99
ACD/KOC (pH 5.5): 125.39
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.99
ACD/KOC (pH 7.4): 125.39
Polar Surface Area: 69 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 193.9±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000735  (Modified Grain method)
    Subcooled liquid VP: 0.0022 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):  7664
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8705e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   2.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0464
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6385
 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):  0.293 Pa (0.0022 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000369 
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3492 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.28
      Log Koc:  1.285 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.153E+008  hours   (1.314E+007 days)
    Half-Life from Model Lake :  3.44E+009  hours   (1.433E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.55e-005       2.56         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement