Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(S)-{Methyl[(1S)-1-phenylethyl]amino}(1-naphthyl)methyl]-2-naphthol
Oc1c(c2c(cc1)cccc2)[C@H](c4c3ccccc3ccc4)N([C@H](c5ccccc5)C)C
InChI=1S/C30H27NO/c1-21(22-11-4-3-5-12-22)31(2)30(27-18-10-15-23-13-6-8-16-25(23)27)29-26-17-9-7-14-24(26)19-20-28(29)32/h3-21,30,32H,1-2H3/t21-,30-/m0/s1
ZKWDSZRFGUPNRL-JRPXNJEYSA-N
CSID:9398876, http://www.chemspider.com/Chemical-Structure.9398876.html (accessed 00:41, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.14 (Adapted Stein & Brown method) Melting Pt (deg C): 247.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-013 (Modified Grain method) Subcooled liquid VP: 2.91E-011 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): 0.003582 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.703E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -11.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5874 Biowin2 (Non-Linear Model) : 0.0805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1000 (months ) Biowin4 (Primary Survey Model) : 3.0019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4215 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7506 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): 3.88E-009 Pa (2.91E-011 mm Hg) Log Koa (Koawin est ): 19.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 773 Octanol/air (Koa) model: 5.69E+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 = 284.7214 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.048 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.724E+008 Log Koc: 8.571 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 = 4.292 (BCF = 1.96e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 2.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.729E+010 hours (1.97E+009 days) Half-Life from Model Lake : 5.159E+011 hours (2.149E+010 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00215 0.902 1000 Water 1.27 1.44e+003 1000 Soil 39.6 2.88e+003 1000 Sediment 59.1 1.3e+004 0 Persistence Time: 5.74e+003 hr
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