- Charge
- 1 of 1 defined stereocentres
(2S)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-N-(2-thienylmethyl)-2-propanaminium
O=C(Nc1noc(c1)C)[C@H](C)[NH2+]Cc2sccc2
InChI=1S/C12H15N3O2S/c1-8-6-11(15-17-8)14-12(16)9(2)13-7-10-4-3-5-18-10/h3-6,9,13H,7H2,1-2H3,(H,14,15,16)/p+1/t9-/m0/s1
KONMTFZMKUGTQI-VIFPVBQESA-O
CSID:5758625, http://www.chemspider.com/Chemical-Structure.5758625.html (accessed 04:56, Dec 11, 2023)
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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.61 (Adapted Stein & Brown method) Melting Pt (deg C): 180.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 1801 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.978E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -12.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0399 Biowin2 (Non-Linear Model) : 0.9739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months) Biowin4 (Primary Survey Model) : 3.6451 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0511 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5608 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 13.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 5.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.8447 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.524 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2427 Log Koc: 3.385 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 = 0.231 (BCF = 1.702) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.073E+010 hours (2.114E+009 days) Half-Life from Model Lake : 5.534E+011 hours (2.306E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.04e-007 0.984 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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