Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R)-1-[5-({(2S)-1-[(2-Methoxyethyl)amino]-1-oxo-2-propanyl}sulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethyl-1-propanaminium
O=C(NCCOC)[C@@H](Sc1nnc(o1)[C@H]([NH+](C)C)CC)C
InChI=1S/C13H24N4O3S/c1-6-10(17(3)4)12-15-16-13(20-12)21-9(2)11(18)14-7-8-19-5/h9-10H,6-8H2,1-5H3,(H,14,18)/p+1/t9-,10+/m0/s1
XJRQBMJOGLCSEN-VHSXEESVSA-O
CSID:7661710, http://www.chemspider.com/Chemical-Structure.7661710.html (accessed 23:42, Jun 15, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.05 (Adapted Stein & Brown method) Melting Pt (deg C): 198.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-009 (Modified Grain method) Subcooled liquid VP: 1.56E-007 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): 4113 log Kow used: -1.09 (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 : 5.54E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.328E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -16.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2544 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.2989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0961 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5166 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): 2.08E-005 Pa (1.56E-007 mm Hg) Log Koa (Koawin est ): 15.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.144 Octanol/air (Koa) model: 881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.839 Mackay model : 0.92 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.6571 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.9 Log Koc: 2.398 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: -1.09 (estimated) Volatilization from Water: Henry LC: 5.54E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.88E+015 hours (7.833E+013 days) Half-Life from Model Lake : 2.051E+016 hours (8.545E+014 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 5.49e-011 1.91 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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