Try beta.chemspider
3-[(2-Sulfanylpropyl)sulfanyl]-1-propanol
CC(CSCCCO)S
InChI=1S/C6H14OS2/c1-6(8)5-9-4-2-3-7/h6-8H,2-5H2,1H3
GAGZLDDWDCHXLT-UHFFFAOYSA-N
CSID:416337, http://www.chemspider.com/Chemical-Structure.416337.html (accessed 00:46, Jul 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.53 (Adapted Stein & Brown method) Melting Pt (deg C): 22.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000971 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5076 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3863.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.186E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -6.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8271 Biowin2 (Non-Linear Model) : 0.8538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9916 (weeks ) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5259 Biowin6 (MITI Non-Linear Model): 0.5906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8274 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): 0.133 Pa (0.000995 mm Hg) Log Koa (Koawin est ): 8.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-005 Octanol/air (Koa) model: 3.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000816 Mackay model : 0.00181 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4752 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.7 Log Koc: 1.375 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 = 0.292 (BCF = 1.961) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 3.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.382E+005 hours (9924 days) Half-Life from Model Lake : 2.598E+006 hours (1.083E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0588 3.36 1000 Water 33 360 1000 Soil 66.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight