Try beta.chemspider
- 2 of 2 defined stereocentres
(6R,8S)-3-Chloro-6-(dimethylamino)-8-phenyl-5,6,7,8-tetrahydro-2-naphthalenol
CN(C)[C@H]1Cc2cc(c(cc2[C@@H](C1)c3ccccc3)O)Cl
InChI=1S/C18H20ClNO/c1-20(2)14-8-13-9-17(19)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,21H,8,10H2,1-2H3/t14-,15-/m0/s1
XZCKHECUBFUSAR-GJZGRUSLSA-N
CSID:167152, http://www.chemspider.com/Chemical-Structure.167152.html (accessed 08:13, Apr 30, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.75 (Adapted Stein & Brown method) Melting Pt (deg C): 154.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-008 (Modified Grain method) Subcooled liquid VP: 1.31E-006 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): 132.5 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.262 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 : 1.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.876E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -9.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5694 Biowin2 (Non-Linear Model) : 0.1606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9995 (months ) Biowin4 (Primary Survey Model) : 2.8665 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1751 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4530 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): 0.000175 Pa (1.31E-006 mm Hg) Log Koa (Koawin est ): 13.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0172 Octanol/air (Koa) model: 5.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.383 Mackay model : 0.579 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6648 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.973E+005 Log Koc: 5.599 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 = 2.496 (BCF = 313.1) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.479E+007 hours (2.699E+006 days) Half-Life from Model Lake : 7.068E+008 hours (2.945E+007 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.000126 1.92 1000 Water 8.3 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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