ChemSpider 2D Image | Ethyl 3-(butylthio)propanoate | C9H18O2S

Ethyl 3-(butylthio)propanoate

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID98790

More details:

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

3-(Butylsulfanyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
68298-26-0 [RN]
Ethyl 3-(butylsulfanyl)propanoate [ACD/IUPAC Name]
Ethyl 3-(butylthio)propanoate
Ethyl-3-(butylsulfanyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-(butylthio)-, ethyl ester [ACD/Index Name]
3-(butylthio)propanoic acid ethyl ester
3-Butylsulfanyl-propionic acid ethyl ester
6936-17-0 [RN]
Ethyl 3-(butylthio)propanoate|Ethyl 3-(n-butylsulfanyl)propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0052101 [DBID]
ZERO/001469 [DBID]
ZINC02025431 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 107.9±10.6 °C
Index of Refraction: 1.462
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.91
ACD/KOC (pH 5.5): 1327.42
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.91
ACD/KOC (pH 7.4): 1327.42
Polar Surface Area: 52 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 194.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  158.7
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2172  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7870
   Biowin6 (MITI Non-Linear Model):   0.8903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6870
 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):  4.49 Pa (0.0337 mm Hg)
  Log Koa (Koawin est  ): 6.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-007 
       Octanol/air (Koa) model:  6.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-005 
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  5.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3686 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.545 (BCF = 35.05)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      371.9  hours   (15.5 days)
    Half-Life from Model Lake :       4173  hours   (173.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.944           10.5         1000       
   Water     25.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.366           3.24e+003    0          
     Persistence Time: 462 hr

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