ChemSpider 2D Image | 2-[(3-Phenyl-2-oxiranyl)carbonyl]phenyl 4-methylbenzenesulfonate | C22H18O5S

2-[(3-Phenyl-2-oxiranyl)carbonyl]phenyl 4-methylbenzenesulfonate

  • Molecular FormulaC22H18O5S
  • Average mass394.440 Da
  • Monoisotopic mass394.087494 Da
  • ChemSpider ID222933

More details:

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

2-[(3-Phenyl-2-oxiranyl)carbonyl]phenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-[(3-Phenyl-2-oxiranyl)carbonyl]phenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-[(3-phényl-2-oxiranyl)carbonyl]phényle [French] [ACD/IUPAC Name]
Methanone, [2-[[(4-methylphenyl)sulfonyl]oxy]phenyl](3-phenyloxiranyl)- [ACD/Index Name]
2-[(3-PHENYLOXIRAN-2-YL)CARBONYL]PHENYL 4-METHYLBENZENESULFONATE
40583-98-0 [RN]
40838-32-2 [RN]

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

NSC78636 [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: 587.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 308.8±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.58
ACD/KOC (pH 5.5): 2081.68
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.58
ACD/KOC (pH 7.4): 2081.68
Polar Surface Area: 81 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 295.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  0.2456
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4020
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.1830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1911
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1347
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5945 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.319E+004
      Log Koc:  4.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.766E-005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.140E-006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 1.244E+004  years    [cis-isomer]
  Ka Half-Life at pH 7: 5.305E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.184 (BCF = 152.8)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+009  hours   (8.683E+007 days)
    Half-Life from Model Lake : 2.273E+010  hours   (9.472E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000699        9.65         1000       
   Water     6.75            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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