Found 3 results

Search term: C10H15O6PS (Found by molecular formula)
ChemSpider 2D Image | (Dimethoxyphosphoryl)methyl 4-methylbenzenesulfonate | C10H15O6PS

(Dimethoxyphosphoryl)methyl 4-methylbenzenesulfonate

  • Molecular FormulaC10H15O6PS
  • Average mass294.261 Da
  • Monoisotopic mass294.032684 Da
  • ChemSpider ID8510074

More details:

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

(Dimethoxyphosphoryl)methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(Dimethoxyphosphoryl)methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de (diméthoxyphosphoryl)méthyle [French] [ACD/IUPAC Name]
80792-13-8 [RN]
Dimethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
Phosphonic acid, P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, dimethyl ester [ACD/Index Name]
(Dimethoxyphosphoryl)methyl 4 - methylbenzenesulfonate
(Dimethoxyphosphoryl)methyl 4-methylbenzene-1-sulfonate
(Dimethoxyphosphoryl)methyl-4-methylbenzenesulfonate
dimethoxyphosphorylmethyl 4-methylbenzenesulfonate
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 207.2±24.0 °C
Index of Refraction: 1.502
Molar Refractivity: 66.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 81.94
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.94
Polar Surface Area: 97 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 223.7±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.61E-006 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):  1.206e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.293E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.3560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0387
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0506
 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):  0.00101 Pa (7.61E-006 mm Hg)
  Log Koa (Koawin est  ): 9.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.000446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0965 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.0344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4541 E-12 cm3/molecule-sec
      Half-Life =     1.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.76
      Log Koc:  1.273 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+007  hours   (2.771E+006 days)
    Half-Life from Model Lake : 7.256E+008  hours   (3.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000233        34.4         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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