ChemSpider 2D Image | Diphenyl sulfone | C12H10O2S

Diphenyl sulfone

  • Molecular FormulaC12H10O2S
  • Average mass218.272 Da
  • Monoisotopic mass218.040146 Da
  • ChemSpider ID29117

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Featured data source



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

1,1'-Sulfonyldibenzene [ACD/IUPAC Name]
1,1'-Sulfonyldibenzène [French] [ACD/IUPAC Name]
1,1'-Sulfonyldibenzol [German] [ACD/IUPAC Name]
127-63-9 [RN]
204-853-1 [EINECS]
Benzene, 1,1'-sulfonylbis- [ACD/Index Name]
Diphenyl sulfone [Wiki]
Diphenylsulfon
DIPHENYLSULFONE
sulfone, diphenyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43330_FLUKA [DBID]
45458_RIEDEL [DBID]
AI3-00637 [DBID]
AIDS005742 [DBID]
AIDS-005742 [DBID]
BRN 1910573 [DBID]
Caswell No. 399D [DBID]
EPA Pesticide Chemical Code 399500 [DBID]
NSC 627706 [DBID]
NSC 6780 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 378.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 226.8±11.9 °C
Index of Refraction: 1.593
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.32
ACD/KOC (pH 5.5): 400.15
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.32
ACD/KOC (pH 7.4): 400.15
Polar Surface Area: 43 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 177.8±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) =  2.61
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000546  (Modified Grain method)
    MP  (exp database):  128.5 deg C
    BP  (exp database):  279 deg C
    Subcooled liquid VP: 0.00591 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):  313.6
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.000E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -4.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1450
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 7.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  6.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8337 E-12 cm3/molecule-sec
      Half-Life =    12.829 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2903
      Log Koc:  3.463 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3475  hours   (144.8 days)
    Half-Life from Model Lake : 3.804E+004  hours   (1585 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            308          1000       
   Water     22.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 593 hr




                    

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