Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R)-1-(Benzylamino)-N-[(R)-(4-methylphenyl)(2-thienyl)methyl]-1-oxo-2-propanaminium
O=C(NCc1ccccc1)[C@@H](C)[NH2+][C@H](c2ccc(cc2)C)c3sccc3
InChI=1S/C22H24N2OS/c1-16-10-12-19(13-11-16)21(20-9-6-14-26-20)24-17(2)22(25)23-15-18-7-4-3-5-8-18/h3-14,17,21,24H,15H2,1-2H3,(H,23,25)/p+1/t17-,21-/m1/s1
AEVDXBXWYZLKLP-DYESRHJHSA-O
CSID:7159323, http://www.chemspider.com/Chemical-Structure.7159323.html (accessed 09:36, May 11, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-009 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): 0.6797 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.761 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 : 4.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.715E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -11.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1208 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3110 (weeks-months) Biowin4 (Primary Survey Model) : 3.5069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1880 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0729 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 16.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 4.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.1494 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.929 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.431E+006 Log Koc: 6.156 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 = 2.791 (BCF = 617.9) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 4.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.414E+010 hours (1.006E+009 days) Half-Life from Model Lake : 2.634E+011 hours (1.097E+010 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.000114 1.86 1000 Water 9.93 900 1000 Soil 82.1 1.8e+003 1000 Sediment 7.98 8.1e+003 0 Persistence Time: 2e+003 hr
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