4-[(8-Amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid
C(CCC(=N)O)CC(CCSC(=O)CCC(=O)O)S
InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)
KWKBJWYJJBQOAE-UHFFFAOYSA-N
CSID:21232587, http://www.chemspider.com/Chemical-Structure.21232587.html (accessed 14:02, Apr 19, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.42 (Adapted Stein & Brown method) Melting Pt (deg C): 206.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-012 (Modified Grain method) Subcooled liquid VP: 4.21E-010 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): 304.1 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 699 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 : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.638E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6739 Biowin2 (Non-Linear Model) : 0.3288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8844 (weeks ) Biowin4 (Primary Survey Model) : 3.7898 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3234 Biowin6 (MITI Non-Linear Model): 0.1326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0649 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): 5.61E-008 Pa (4.21E-010 mm Hg) Log Koa (Koawin est ): 16.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.4 Octanol/air (Koa) model: 6.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3746 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.29 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.9E+012 hours (2.458E+011 days) Half-Life from Model Lake : 6.436E+013 hours (2.682E+012 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 9.25e-006 3.41 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 738 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight