- 2 of 2 defined stereocentres
6-[(4R,5R)-2-Oxo-5-(sulfanylmethyl)-4-imidazolidinyl]hexanoic acid
C(CC[C@@H]1[C@@H](NC(=O)N1)CS)CCC(=O)O
InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
ZARFDBYKHCOTRH-SFYZADRCSA-N
CSID:166932, http://www.chemspider.com/Chemical-Structure.166932.html (accessed 08:29, Mar 29, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.30 (Adapted Stein & Brown method) Melting Pt (deg C): 181.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 2074 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6675.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.673E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -13.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.5384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0194 (weeks ) Biowin4 (Primary Survey Model) : 3.8779 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4819 Biowin6 (MITI Non-Linear Model): 0.2436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2577 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 14.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 97.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8976 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.38 Log Koc: 1.759 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: 1.26 (estimated) Volatilization from Water: Henry LC: 1.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.205E+011 hours (3.419E+010 days) Half-Life from Model Lake : 8.95E+012 hours (3.729E+011 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 4.51e-008 3.9 1000 Water 32.1 360 1000 Soil 67.9 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 629 hr
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