- 2 of 2 defined stereocentres
N-{[(1R,2S)-6-Methoxy-1-phenyl-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}-N-methylglycine
CN(C[C@H]1CCc2cc(ccc2[C@H]1c3ccccc3)OC)CC(=O)O
InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1
UEBBYLJZCHTLEG-UTKZUKDTSA-N
CSID:9891795, http://www.chemspider.com/Chemical-Structure.9891795.html (accessed 03:53, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.57 (Adapted Stein & Brown method) Melting Pt (deg C): 313.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 1.17 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.123E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -10.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3731 (weeks-months) Biowin4 (Primary Survey Model) : 3.4005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1260 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8101 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 12.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 0.258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.2985 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 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 : 1.903E+004 Log Koc: 4.279 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: 2.01 (estimated) Volatilization from Water: Henry LC: 2.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.532E+008 hours (1.888E+007 days) Half-Life from Model Lake : 4.944E+009 hours (2.06E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.0199 1.57 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.0956 8.1e+003 0 Persistence Time: 1.23e+003 hr
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