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- Charge
- 1 of 1 defined stereocentres
N-{(2R)-1-[(4-Methoxybenzyl)amino]-1-oxo-2-propanyl}-N,N-dimethylcyclopentanaminium
O=C(NCc1ccc(OC)cc1)[C@H]([N+](C)(C)C2CCCC2)C
InChI=1S/C18H28N2O2/c1-14(20(2,3)16-7-5-6-8-16)18(21)19-13-15-9-11-17(22-4)12-10-15/h9-12,14,16H,5-8,13H2,1-4H3/p+1/t14-/m1/s1
ROYJEXMCTRJXPK-CQSZACIVSA-O
CSID:7167563, http://www.chemspider.com/Chemical-Structure.7167563.html (accessed 06:55, Jun 17, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.88 (Adapted Stein & Brown method) Melting Pt (deg C): 255.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 1424 log Kow used: -0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.48 (KowWin est) Log Kaw used: -17.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9442 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4118 (weeks-months) Biowin4 (Primary Survey Model) : 3.6896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1355 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3053 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 16.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 8.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.0359 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.734 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2541 Log Koc: 3.405 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: -0.48 (estimated) Volatilization from Water: Henry LC: 2.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.246E+015 hours (1.769E+014 days) Half-Life from Model Lake : 4.632E+016 hours (1.93E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.34e-008 3.47 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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