ChemSpider 2D Image | 1,1-Dioxidotetrahydro-3-thiophenyl (4-ethylphenoxy)acetate | C14H18O5S

1,1-Dioxidotetrahydro-3-thiophenyl (4-ethylphenoxy)acetate

  • Molecular FormulaC14H18O5S
  • Average mass298.355 Da
  • Monoisotopic mass298.087494 Da
  • ChemSpider ID2271254

More details:

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

(4-Éthylphénoxy)acétate de 1,1-dioxydotétrahydro-3-thiophényle [French] [ACD/IUPAC Name]
1,1-Dioxidotetrahydro-3-thiophenyl (4-ethylphenoxy)acetate [ACD/IUPAC Name]
1,1-Dioxidotetrahydro-3-thiophenyl-(4-ethylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-ethylphenoxy)-, tetrahydro-1,1-dioxido-3-thienyl ester [ACD/Index Name]

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

MLS000055590 [DBID]
SMR000060115 [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: 487.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.8±27.3 °C
Index of Refraction: 1.553
Molar Refractivity: 74.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.88
ACD/KOC (pH 5.5): 240.44
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.88
ACD/KOC (pH 7.4): 240.44
Polar Surface Area: 78 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 231.8±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-007  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  643
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9663
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4621
   Biowin6 (MITI Non-Linear Model):   0.2822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3083
 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):  0.000948 Pa (7.11E-006 mm Hg)
  Log Koa (Koawin est  ): 9.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.000375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.0291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4458 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.4
      Log Koc:  2.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.181E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.679  days   
  Kb Half-Life at pH 7:      36.786  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.464 (BCF = 2.908)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+006  hours   (8.135E+004 days)
    Half-Life from Model Lake :  2.13E+007  hours   (8.874E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00662         5.78         1000       
   Water     32.8            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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