ChemSpider 2D Image | propyl thiolpropionate | C6H12OS

propyl thiolpropionate

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID68040

More details:

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

165804-07-9 [RN]
219-406-6 [EINECS]
2432-43-1 [RN]
N-PROPYL 3-MERCAPTOPROPIONATE
Propanethioate de S-propyle [French] [ACD/IUPAC Name]
Propanethioic acid, S-propyl ester [ACD/Index Name]
propyl thiolpropionate
S-Propyl propanethioate [ACD/IUPAC Name]
S-Propyl-propanthioat [German] [ACD/IUPAC Name]
1-(PROPYLSULFANYL)PROPAN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1004 (estimated with error: 89) NIST Spectra mainlib_25804
      943 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 2432431; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 2432431; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1981, 1877-1880, In original 2284-2288.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 164.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 48.8±12.3 °C
Index of Refraction: 1.459
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.57
ACD/KOC (pH 5.5): 303.11
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.57
ACD/KOC (pH 7.4): 303.11
Polar Surface Area: 42 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 138.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.881  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3203
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5080.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4679
   Biowin6 (MITI Non-Linear Model):   0.5090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  107 Pa (0.801 mm Hg)
  Log Koa (Koawin est  ): 3.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  2.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  1.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2572 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.08
      Log Koc:  1.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.607 (BCF = 4.042)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.785  hours
    Half-Life from Model Lake :      159.5  hours   (6.647 days)

 Removal In Wastewater Treatment:
    Total removal:               8.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                6.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.14            31.1         1000       
   Water     36.3            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 278 hr

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