3-mercaptopropanol C3H8OS structure

C3H8OS structure
Molecular Formula C3H8OS
Average mass 92.160 Da
Density 1.0±0.1 g/cm3
Boiling Point 186.2±23.0 °C at 760 mmHg
Flash Point 66.4±22.6 °C
Molar Refractivity 25.4±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 36.4±3.0 dyne/cm
Molar Volume 89.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      866 (estimated with error: 89) NIST Spectra mainlib_161729
    • Retention Index (Normal Alkane):

      840 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 19721223; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 19721223; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068.) NIST Spectra nist ri
      852 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(45min); CAS no: 19721223; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      798 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 19721223; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Velisek, J.; Dolezal, M.; Kubelka, V., Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin, J. Agric. Food Chem., 45, 1997, 3580-3585.) NIST Spectra nist ri
      1665 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 19721223; Active phase: CP-Wax 58CB; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 19721223; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 19721223; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 186.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.2±6.0 kJ/mol
Flash Point: 66.4±22.6 °C
Index of Refraction: 1.478
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.20
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.14
Polar Surface Area: 59 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 89.6±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) = 0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.456 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.901e+004
 log Kow used: 0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-007 atm-m3/mole
 Group Method: 4.77E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.29 (KowWin est)
 Log Kaw used: -5.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.453
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8624
 Biowin2 (Non-Linear Model) : 0.9436
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1555 (weeks )
 Biowin4 (Primary Survey Model) : 3.8442 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7474
 Biowin6 (MITI Non-Linear Model): 0.8964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0468
 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): 54.1 Pa (0.406 mm Hg)
 Log Koa (Koawin est ): 5.453
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.54E-008 
 Octanol/air (Koa) model: 6.97E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2E-006 
 Mackay model : 4.43E-006 
 Octanol/air (Koa) model: 5.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.0347 E-12 cm3/molecule-sec
 Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.729 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.22E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.443
 Log Koc: 0.388 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.29 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.178E+004 hours (491 days)
 Half-Life from Model Lake : 1.286E+005 hours (5360 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.445 5.46 1000 
 Water 43.4 360 1000 
 Soil 56 720 1000 
 Sediment 0.0809 3.24e+003 0 
 Persistence Time: 413 hr




 

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