ChemSpider 2D Image | {[(4-Methylphenyl)sulfonyl]oxy}(diphenoxy)phosphine oxide | C19H17O6PS

{[(4-Methylphenyl)sulfonyl]oxy}(diphenoxy)phosphine oxide

  • Molecular FormulaC19H17O6PS
  • Average mass404.373 Da
  • Monoisotopic mass404.048340 Da
  • ChemSpider ID111796

More details:






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

{[(4-Methylphenyl)sulfonyl]oxy}(diphenoxy)phosphine oxide [ACD/IUPAC Name]
{[(4-Methylphenyl)sulfonyl]oxy}(diphenoxy)phosphinoxid [German] [ACD/IUPAC Name]
Oxyde de {[(4-méthylphényl)sulfonyl]oxy}(diphénoxy)phosphine [French] [ACD/IUPAC Name]
Phosphorane, [[(4-methylphenyl)sulfonyl]oxy]diphenoxy-, oxide [ACD/Index Name]
95667-04-2 [RN]
Benzenesulfonic acid, 4-methyl-, (SP-5-21)-
Diphenylphosphoric toluene-4-sulfonic anhydride
Dpptsa

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 266.6±28.2 °C
Index of Refraction: 1.597
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 871.95
ACD/KOC (pH 5.5): 4430.00
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.95
ACD/KOC (pH 7.4): 4430.00
Polar Surface Area: 97 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 298.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 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):  0.5744
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.8087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3344
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4525 E-12 cm3/molecule-sec
      Half-Life =     1.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4837
      Log Koc:  3.685 

 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 = 1.856 (BCF = 71.75)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.354E+007  hours   (1.398E+006 days)
    Half-Life from Model Lake : 3.659E+008  hours   (1.525E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00266         30.4         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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