ChemSpider 2D Image | Ethyl (phenylsulfonyl)acetate | C10H12O4S

Ethyl (phenylsulfonyl)acetate

  • Molecular FormulaC10H12O4S
  • Average mass228.265 Da
  • Monoisotopic mass228.045624 Da
  • ChemSpider ID74076

More details:

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

(4-R'-Benzenesulfonyl)-R"-R'" acetic acid ethyl ester
(Phénylsulfonyl)acétate d'éthyle [French] [ACD/IUPAC Name]
231-516-6 [EINECS]
7605-30-3 [RN]
Acetic acid, 2-(phenylsulfonyl)-, ethyl ester [ACD/Index Name]
Ethyl (phenylsulfonyl)acetate [ACD/IUPAC Name]
ethyl 2-(phenylsulfonyl)acetate
Ethyl-(phenylsulfonyl)acetat [German] [ACD/IUPAC Name]
(Benzenesulphonyl)acetic acid ethyl ester, 2-Ethoxy-2-oxoethyl phenyl sulphone
(Benzenesulphonyl)acetic acid ethyl ester; 2-Ethoxy-2-oxoethyl phenyl sulphone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000541446 [DBID]
SMR000126304 [DBID]
ZINC00162455 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±25.7 °C
Index of Refraction: 1.519
Molar Refractivity: 55.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 126.94
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 126.94
Polar Surface Area: 69 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 184.2±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000213 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):  4854
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9985.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -6.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9411
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5171
   Biowin6 (MITI Non-Linear Model):   0.4654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7214
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0284 Pa (0.000213 mm Hg)
  Log Koa (Koawin est  ): 7.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0038 
       Mackay model           :  0.00838 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3370 E-12 cm3/molecule-sec
      Half-Life =     2.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.5
      Log Koc:  2.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.356E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.390  days   
  Kb Half-Life at pH 7:      23.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+005  hours   (9355 days)
    Half-Life from Model Lake : 2.449E+006  hours   (1.021E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0875          59.2         1000       
   Water     35.2            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 598 hr

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