- Charge
C1C(C(C([NH+]1CC(C(CO)O[SH+](O)(O)O)O)CO)O)O
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p+2
YWOSRVQDYDWMAB-UHFFFAOYSA-P
CSID:21240569, http://www.chemspider.com/Chemical-Structure.21240569.html (accessed 12:54, Apr 19, 2024)
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) = -5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.87 (Adapted Stein & Brown method) Melting Pt (deg C): 263.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-017 (Modified Grain method) Subcooled liquid VP: 4.34E-015 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: -5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.454E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.32 (KowWin est) Log Kaw used: -24.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1839 Biowin2 (Non-Linear Model) : 0.8630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0385 (weeks ) Biowin4 (Primary Survey Model) : 3.7463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5870 Biowin6 (MITI Non-Linear Model): 0.1715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1697 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): 5.79E-013 Pa (4.34E-015 mm Hg) Log Koa (Koawin est ): 19.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E+006 Octanol/air (Koa) model: 2.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.4780 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 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 : 125.7 Log Koc: 2.099 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: -5.32 (estimated) Volatilization from Water: Henry LC: 1.05E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.964E+022 hours (4.152E+021 days) Half-Life from Model Lake : 1.087E+024 hours (4.529E+022 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 9.21e-011 1.69 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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