- Charge
3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]-1-oxo-N-(2-sulfanylethyl)-1-propanaminium
CC(C)(CO)[C@H](C(=NCCC(=[NH+]CCS)O)O)O
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p+1
ZNXZGRMVNNHPCA-UHFFFAOYSA-O
CSID:21239005, http://www.chemspider.com/Chemical-Structure.21239005.html (accessed 10:26, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.00 (Adapted Stein & Brown method) Melting Pt (deg C): 166.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-012 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 1801 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4956e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.769E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -11.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7486 Biowin2 (Non-Linear Model) : 0.3937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6918 (weeks-months) Biowin4 (Primary Survey Model) : 3.5516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4711 Biowin6 (MITI Non-Linear Model): 0.2657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5723 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): 3.35E-008 Pa (2.51E-010 mm Hg) Log Koa (Koawin est ): 12.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.6 Octanol/air (Koa) model: 0.404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7758 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 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 : 105.4 Log Koc: 2.023 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 = 0.164 (BCF = 1.46) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 1.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.984E+009 hours (2.077E+008 days) Half-Life from Model Lake : 5.437E+010 hours (2.265E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00966 3.03 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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