ChemSpider 2D Image | Bis(phenylsulfonyl)methane | C13H12O4S2

Bis(phenylsulfonyl)methane

  • Molecular FormulaC13H12O4S2
  • Average mass296.362 Da
  • Monoisotopic mass296.017700 Da
  • ChemSpider ID69398

More details:

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

(benzenesulfonyl)methanesulfonylbenzene
(Methylenebis(sulphonyl))bisbenzene
1,1'-(Methylendisulfonyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(Methylenedisulfonyl)dibenzene [ACD/IUPAC Name]
1,1'-(Méthylènedisulfonyl)dibenzène [French] [ACD/IUPAC Name]
1-{[(phenylsulfonyl)methyl]sulfonyl}benzene
222-291-5 [EINECS]
3406-02-8 [RN]
Benzene, 1,1'-(methylenedisulfonyl)bis- [ACD/Index Name]
Benzene, 1,1'-[methylenebis(sulfonyl)]bis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2057401 [DBID]
MFCD00007553 [DBID]
08.02.3406 [DBID]
15153_FLUKA [DBID]
302961_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge3_003227 [DBID]
NSC131063 [DBID]
NSC47076 [DBID]
ZINC00163104 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.8±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 374.4±21.7 °C
Index of Refraction: 1.594
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.18
ACD/KOC (pH 5.5): 232.22
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.18
ACD/KOC (pH 7.4): 232.22
Polar Surface Area: 85 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 217.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  172.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4041.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8626
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3441
 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):  7.93E-005 Pa (5.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.0441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6583 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2377
      Log Koc:  3.376 

 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 = 0.989 (BCF = 9.743)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.777E+007  hours   (1.99E+006 days)
    Half-Life from Model Lake : 5.211E+008  hours   (2.171E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000534        4.45         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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