ChemSpider 2D Image | 1,1'-Sulfonylbis(2,5-dimethoxybenzene) | C16H18O6S

1,1'-Sulfonylbis(2,5-dimethoxybenzene)

  • Molecular FormulaC16H18O6S
  • Average mass338.375 Da
  • Monoisotopic mass338.082397 Da
  • ChemSpider ID634363

More details:






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

1,1'-Sulfonylbis(2,5-dimethoxybenzene) [ACD/IUPAC Name]
1,1'-Sulfonylbis(2,5-diméthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-Sulfonylbis(2,5-dimethoxybenzol) [German] [ACD/IUPAC Name]
Benzene, 1,1'-sulfonylbis[2,5-dimethoxy- [ACD/Index Name]
19116-52-0 [RN]
2-[(2,5-dimethoxyphenyl)sulfonyl]-1,4-dimethoxybenzene
ST028064

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

BAS 00529484 [DBID]
ZINC00134526 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.85
ACD/KOC (pH 5.5): 554.73
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.85
ACD/KOC (pH 7.4): 554.73
Polar Surface Area: 79 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 273.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  22.87
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1141
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2189  (months      )
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.2398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6573
 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):  7.57E-005 Pa (5.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2721 E-12 cm3/molecule-sec
      Half-Life =     0.949 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.501E+004
      Log Koc:  4.176 

 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 = 1.557 (BCF = 36.02)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+008  hours   (1.471E+007 days)
    Half-Life from Model Lake : 3.852E+009  hours   (1.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       4.62e-005       22.8         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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