ChemSpider 2D Image | 3,3'-(1,4-Tetrasulfanediyl)bis(3-chloro-2,2,4,4-tetramethylcyclobutanone) | C16H24Cl2O2S4

3,3'-(1,4-Tetrasulfanediyl)bis(3-chloro-2,2,4,4-tetramethylcyclobutanone)

  • Molecular FormulaC16H24Cl2O2S4
  • Average mass447.527 Da
  • Monoisotopic mass446.003601 Da
  • ChemSpider ID9125601

More details:

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

3,3'-(1,4-Tetrasulfandiyl)bis(3-chlor-2,2,4,4-tetramethylcyclobutanon) [German] [ACD/IUPAC Name]
3,3'-(1,4-Tetrasulfanediyl)bis(3-chloro-2,2,4,4-tetramethylcyclobutanone) [ACD/IUPAC Name]
3,3'-(1,4-Tétrasulfanediyl)bis(3-chloro-2,2,4,4-tétraméthylcyclobutanone) [French] [ACD/IUPAC Name]
Cyclobutanone, 3,3'-(1,4-tetrasulfanediyl)bis[3-chloro-2,2,4,4-tetramethyl- [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: 522.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35019.28
ACD/KOC (pH 5.5): 62287.20
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35019.28
ACD/KOC (pH 7.4): 62287.20
Polar Surface Area: 135 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 329.6±5.0 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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  0.02199
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5462  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0358  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6190
 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):  1.22E-005 Pa (9.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  5.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 454.2432 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.954 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5246
      Log Koc:  3.720 

 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 = 3.670 (BCF = 4677)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+006  hours   (9.61E+004 days)
    Half-Life from Model Lake : 2.516E+007  hours   (1.048E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00243         0.565        1000       
   Water     2.1             4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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