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- Charge
- 1 of 1 defined stereocentres
2-Oxo-2-[(3-phenylpropyl)amino]-N-[(R)-phenyl(2-thienyl)methyl]ethanaminium
O=C(NCCCc1ccccc1)C[NH2+][C@H](c2ccccc2)c3sccc3
InChI=1S/C22H24N2OS/c25-21(23-15-7-11-18-9-3-1-4-10-18)17-24-22(20-14-8-16-26-20)19-12-5-2-6-13-19/h1-6,8-10,12-14,16,22,24H,7,11,15,17H2,(H,23,25)/p+1/t22-/m1/s1
HQKGWIXWJOLWET-JOCHJYFZSA-O
CSID:7154261, http://www.chemspider.com/Chemical-Structure.7154261.html (accessed 15:29, May 21, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.08 (Adapted Stein & Brown method) Melting Pt (deg C): 231.79 (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): 0.6569 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9934 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 : 5.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -11.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2488 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3331 (weeks-months) Biowin4 (Primary Survey Model) : 3.5118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0227 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3695 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 ): 16.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11 Octanol/air (Koa) model: 3.82E+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 = 132.4093 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.969 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 : 1.818E+006 Log Koc: 6.260 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 = 2.804 (BCF = 637.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 5.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.003E+010 hours (8.347E+008 days) Half-Life from Model Lake : 2.185E+011 hours (9.106E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.000209 1.94 1000 Water 9.88 900 1000 Soil 81.8 1.8e+003 1000 Sediment 8.31 8.1e+003 0 Persistence Time: 2e+003 hr
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