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4-[(1R)-2-{[4-(2-Methyl-2-propanyl)benzoyl]amino}-1-(1-naphthyl)ethyl]morpholin-4-ium
O=C(NC[C@@H](c2c1ccccc1ccc2)[NH+]3CCOCC3)c4ccc(cc4)C(C)(C)C
InChI=1S/C27H32N2O2/c1-27(2,3)22-13-11-21(12-14-22)26(30)28-19-25(29-15-17-31-18-16-29)24-10-6-8-20-7-4-5-9-23(20)24/h4-14,25H,15-19H2,1-3H3,(H,28,30)/p+1/t25-/m0/s1
HEYJPFUBKNGEAD-VWLOTQADSA-O
CSID:6995776, http://www.chemspider.com/Chemical-Structure.6995776.html (accessed 15:59, May 22, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.66 (Adapted Stein & Brown method) Melting Pt (deg C): 251.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-013 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 0.08186 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -13.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0228 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7488 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2061 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1076 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): 2.61E-008 Pa (1.96E-010 mm Hg) Log Koa (Koawin est ): 18.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 115 Octanol/air (Koa) model: 2.29E+006 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 = 228.8839 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 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 : 3.996E+005 Log Koc: 5.602 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 = 3.330 (BCF = 2140) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 4.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.679E+012 hours (1.116E+011 days) Half-Life from Model Lake : 2.923E+013 hours (1.218E+012 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 4.62e-006 1.12 1000 Water 2.49 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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