Try beta.chemspider
- 1 of 1 defined stereocentres
(6S)-6-{Propyl[2-(2-thienyl)ethyl]amino}-5,6,7,8-tetrahydro-1-naphthalenol
CCCN(CCc1cccs1)[C@H]2CCc3c(cccc3O)C2
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
KFQYTPMOWPVWEJ-INIZCTEOSA-N
CSID:53406, http://www.chemspider.com/Chemical-Structure.53406.html (accessed 13:57, Aug 1, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.95 (Adapted Stein & Brown method) Melting Pt (deg C): 176.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-009 (Modified Grain method) Subcooled liquid VP: 2.81E-007 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): 9.65 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.205E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -8.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.2584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0790 (months ) Biowin4 (Primary Survey Model) : 2.9387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1840 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1782 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): 3.75E-005 Pa (2.81E-007 mm Hg) Log Koa (Koawin est ): 14.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0801 Octanol/air (Koa) model: 54.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.743 Mackay model : 0.865 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.5528 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.554E+005 Log Koc: 5.980 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 = 3.449 (BCF = 2813) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.852E+007 hours (1.605E+006 days) Half-Life from Model Lake : 4.202E+008 hours (1.751E+007 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000422 1.05 1000 Water 4.55 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 31.5 1.3e+004 0 Persistence Time: 4.04e+003 hr
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