ChemSpider 2D Image | Diphenyl sulfate | C12H10O4S

Diphenyl sulfate

  • Molecular FormulaC12H10O4S
  • Average mass250.270 Da
  • Monoisotopic mass250.029984 Da
  • ChemSpider ID10738548

More details:

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

Diphenyl sulfate [ACD/IUPAC Name]
Diphenylsulfat [German] [ACD/IUPAC Name]
Sulfate de diphényle [French] [ACD/IUPAC Name]
Sulfuric acid, diphenyl ester [ACD/Index Name]
4074-56-0 [RN]
AGN-PC-000RR5
AKOS016038635
CTK1D4320
MFCD30177998
SCHEMBL284452

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 181.8±20.4 °C
Index of Refraction: 1.600
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.57
ACD/KOC (pH 5.5): 1181.33
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.57
ACD/KOC (pH 7.4): 1181.33
Polar Surface Area: 61 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 186.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-005 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):  6.422
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8846
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0294
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0081 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2603  hours   (108.5 days)
    Half-Life from Model Lake : 2.853E+004  hours   (1189 days)

 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.213           5.97         1000       
   Water     16.1            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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