ChemSpider 2D Image | Ethyl 3-[(3-ethoxy-3-oxopropyl)sulfanyl]-2,2-dimethylpropanoate | C12H22O4S

Ethyl 3-[(3-ethoxy-3-oxopropyl)sulfanyl]-2,2-dimethylpropanoate

  • Molecular FormulaC12H22O4S
  • Average mass262.366 Da
  • Monoisotopic mass262.123871 Da
  • ChemSpider ID253563

More details:

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

3-[(3-Éthoxy-3-oxopropyl)sulfanyl]-2,2-diméthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(3-ethoxy-3-oxopropyl)sulfanyl]-2,2-dimethylpropanoate [ACD/IUPAC Name]
Ethyl-3-[(3-ethoxy-3-oxopropyl)sulfanyl]pivalat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[(3-ethoxy-3-oxopropyl)thio]-2,2-dimethyl-, ethyl ester [ACD/Index Name]

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

NSC147606 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 148.7±11.7 °C
Index of Refraction: 1.471
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.80
ACD/KOC (pH 5.5): 1231.46
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.80
ACD/KOC (pH 7.4): 1231.46
Polar Surface Area: 78 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 247.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00304  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  76.4
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9354
   Biowin6 (MITI Non-Linear Model):   0.9219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6572
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 8.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  0.00017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6356 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168
      Log Koc:  2.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.078E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.386  days   
  Kb Half-Life at pH 7:       2.037  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.484 (BCF = 30.45)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.887E+004  hours   (1620 days)
    Half-Life from Model Lake : 4.242E+005  hours   (1.767E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.132           10.9         1000       
   Water     15.6            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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