ChemSpider 2D Image | 3448 | C12H22S2

3448

  • Molecular FormulaC12H22S2
  • Average mass230.433 Da
  • Monoisotopic mass230.116287 Da
  • ChemSpider ID16423

More details:






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

1,1'-Disulfandiyldicyclohexan [German] [ACD/IUPAC Name]
1,1'-Disulfanediyldicyclohexane [ACD/IUPAC Name]
1,1'-Disulfanediyldicyclohexane [French] [ACD/IUPAC Name]
219-851-6 [EINECS]
2550-40-5 [RN]
3448
Cyclohexyl disulfide
Dicyclohexyl Disulfide
Dicyclohexyldisulphide
Disulfide, dicyclohexyl [ACD/Index Name]
More...

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

6G1A0K504Q [DBID]
AIDS211143 [DBID]
AIDS-211143 [DBID]
FEMA No. 3448 [DBID]
HSDB 5886 [DBID]
UNII:6G1A0K504Q [DBID]
UNII-6G1A0K504Q [DBID]
W344818_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 331.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 170.8±20.2 °C
Index of Refraction: 1.549
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5205.26
ACD/KOC (pH 5.5): 15915.56
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5205.26
ACD/KOC (pH 7.4): 15915.56
Polar Surface Area: 51 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 218.6±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000554  (Modified Grain method)
    Subcooled liquid VP: 0.00083 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):  0.1011
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6378
   Biowin2 (Non-Linear Model)     :   0.4345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.1171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2851
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5647
     BioHC Half-Life (days)     :  36.7019

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 7.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  3.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.000308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9169 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.029 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (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 = 4.238 (BCF = 1.728e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.00401 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.771  hours
    Half-Life from Model Lake :      146.6  hours   (6.108 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.57  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0205          0.901        1000       
   Water     2.67            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  62.1            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement