- 2 of 2 defined stereocentres
(2S,2'S)-2,2'-Sulfanediyldisuccinic acid
O=C(O)[C@@H](S[C@H](C(=O)O)CC(=O)O)CC(=O)O
InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4-/m0/s1
SASYRHXVHLPMQD-IMJSIDKUSA-N
CSID:5369410, http://www.chemspider.com/Chemical-Structure.5369410.html (accessed 23:11, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.78 (Adapted Stein & Brown method) Melting Pt (deg C): 211.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-010 (Modified Grain method) Subcooled liquid VP: 3.12E-008 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): 1e+006 log Kow used: -1.81 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8.6e+004 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63737 mg/L Wat Sol (Exper. database match) = 86000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -21.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.8582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 4.0693 (days ) Biowin4 (Primary Survey Model) : 5.0059 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6423 Biowin6 (MITI Non-Linear Model): 0.5095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3035 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): 4.16E-006 Pa (3.12E-008 mm Hg) Log Koa (Koawin est ): 19.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.721 Octanol/air (Koa) model: 2.19E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4218 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 966.2 Log Koc: 2.985 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: -1.81 (estimated) Volatilization from Water: Henry LC: 4.24E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.253E+020 hours (9.388E+018 days) Half-Life from Model Lake : 2.458E+021 hours (1.024E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.91e-014 7.68 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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