- Charge
- 1 of 1 defined stereocentres
2-[(2,3-Dimethylphenyl)amino]-N-[(R)-(4-methylphenyl)(2-thienyl)methyl]-2-oxoethanaminium
O=C(Nc1cccc(c1C)C)C[NH2+][C@H](c2ccc(cc2)C)c3sccc3
InChI=1S/C22H24N2OS/c1-15-9-11-18(12-10-15)22(20-8-5-13-26-20)23-14-21(25)24-19-7-4-6-16(2)17(19)3/h4-13,22-23H,14H2,1-3H3,(H,24,25)/p+1/t22-/m1/s1
CPUPWNNQIDFWDB-JOCHJYFZSA-O
CSID:7342167, http://www.chemspider.com/Chemical-Structure.7342167.html (accessed 00:19, Apr 20, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.07 (Adapted Stein & Brown method) Melting Pt (deg C): 231.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.4571 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1937 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 : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.542E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1020 Biowin2 (Non-Linear Model) : 0.9666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1393 (months ) Biowin4 (Primary Survey Model) : 3.3650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0339 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5650 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): 3.29E-007 Pa (2.47E-009 mm Hg) Log Koa (Koawin est ): 16.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11 Octanol/air (Koa) model: 2.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4353 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.854E+005 Log Koc: 5.455 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 = 2.946 (BCF = 883.6) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.468E+009 hours (3.528E+008 days) Half-Life from Model Lake : 9.238E+010 hours (3.849E+009 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.000304 1.64 1000 Water 7.08 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 3.23e+003 hr
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