ChemSpider 2D Image | Di-tert-dodecyl disulfide | C24H50S2

Di-tert-dodecyl disulfide

  • Molecular FormulaC24H50S2
  • Average mass402.784 Da
  • Monoisotopic mass402.335388 Da
  • ChemSpider ID105424

More details:

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

248-468-7 [EINECS]
27458-90-8 [RN]
2-Methyl-2-[(2-methyl-2-undecanyl)disulfanyl]undecan [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-undecanyl)disulfanyl]undecane [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-undécanyl)disulfanyl]undécane [French] [ACD/IUPAC Name]
Bis(2-methylundecan-2-yl) disulfide
Disulfide, bis(1,1-dimethyldecyl) [ACD/Index Name]
Disulfide, di-tert-dodecyl
Di-tert-dodecyl disulfide
di-tert-dodecyl disulphide
More...

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

470465_ALDRICH [DBID]
470473_ALDRICH [DBID]
527912_ALDRICH [DBID]
527920_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 466.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 90.2±21.6 °C
Index of Refraction: 1.482
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.73
ACD/LogD (pH 5.5): 12.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 51 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 452.7±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) =  12.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.14E-006 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):  6.791e-008
       log Kow used: 12.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0279e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.521E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.46  (KowWin est)
  Log Kaw used:  1.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4048
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4422
   Biowin6 (MITI Non-Linear Model):   0.2115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5294
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4527
     BioHC Half-Life (days)     : 283.6110

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 11.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.028 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.0840 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+007
      Log Koc:  7.179 

 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: 12.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.618 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.05  hours
    Half-Life from Model Lake :      190.6  hours   (7.944 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0156          1.03         1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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