Try beta.chemspider
9-Sulfanylnonanoic acid
O=C(O)CCCCCCCCS
InChI=1S/C9H18O2S/c10-9(11)7-5-3-1-2-4-6-8-12/h12H,1-8H2,(H,10,11)
IHFVMIBWPIRORL-UHFFFAOYSA-N
CSID:9598946, http://www.chemspider.com/Chemical-Structure.9598946.html (accessed 13:03, Apr 24, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.31 (Adapted Stein & Brown method) Melting Pt (deg C): 85.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000228 (Modified Grain method) Subcooled liquid VP: 0.000862 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 132.8 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-007 atm-m3/mole Group Method: 2.28E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.299E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -5.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7296 Biowin2 (Non-Linear Model) : 0.7210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1432 (weeks ) Biowin4 (Primary Survey Model) : 3.9587 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7225 Biowin6 (MITI Non-Linear Model): 0.8324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2308 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): 0.115 Pa (0.000862 mm Hg) Log Koa (Koawin est ): 8.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-005 Octanol/air (Koa) model: 0.000126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000942 Mackay model : 0.00208 Octanol/air (Koa) model: 0.00995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3207 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.16 Log Koc: 1.940 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: 3.47 (estimated) Volatilization from Water: Henry LC: 2.28E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.543E+004 hours (1476 days) Half-Life from Model Lake : 3.866E+005 hours (1.611E+004 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.214 5 1000 Water 19.9 360 1000 Soil 79 720 1000 Sediment 0.833 3.24e+003 0 Persistence Time: 601 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight