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Search term: MF = 'C_{21}H_{18}O_{4}S'
ChemSpider 2D Image | Benzoin tosylate | C21H18O4S

Benzoin tosylate

  • Molecular FormulaC21H18O4S
  • Average mass366.430 Da
  • Monoisotopic mass366.092590 Da
  • ChemSpider ID9902971

More details:

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

1678-43-9 [RN]
2-[(4-methylbenzenesulfonyl)oxy]-1,2-diphenylethan-1-one
2-Oxo-1,2-diphenylethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-Oxo-1,2-diphenylethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]
Benzoin tosylate
Ethanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1,2-diphenyl- [ACD/Index Name]
(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
[1678-43-9] [RN]
1-benzoyl-1-phenylmethyl p-toluenesulfonate
More...

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

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1004.22
ACD/KOC (pH 5.5): 4901.27
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1004.22
ACD/KOC (pH 7.4): 4901.27
Polar Surface Area: 69 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 291.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  2.12
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.527E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.8217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1135
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7941
 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):  3.76E-006 Pa (2.82E-008 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6462 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+005
      Log Koc:  5.107 

 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 = 1.495 (BCF = 31.25)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+007  hours   (6.898E+005 days)
    Half-Life from Model Lake : 1.806E+008  hours   (7.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0208          29.7         1000       
   Water     11.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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