Try beta.chemspider
3-[(Dimethylamino)methyl]-1,2,3,4-tetrahydro-4-phenanthrenol
CN(C)CC1CCc2ccc3ccccc3c2C1O
InChI=1S/C17H21NO/c1-18(2)11-14-10-9-13-8-7-12-5-3-4-6-15(12)16(13)17(14)19/h3-8,14,17,19H,9-11H2,1-2H3
LCFQDUVBLJVPRK-UHFFFAOYSA-N
CSID:403441, http://www.chemspider.com/Chemical-Structure.403441.html (accessed 00:46, Jul 9, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.27 (Adapted Stein & Brown method) Melting Pt (deg C): 134.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-008 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 401.1 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 338.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.555E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6341 Biowin2 (Non-Linear Model) : 0.2413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4652 (weeks-months) Biowin4 (Primary Survey Model) : 3.2522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0950 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9810 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): 5.09E-005 Pa (3.82E-007 mm Hg) Log Koa (Koawin est ): 12.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0589 Octanol/air (Koa) model: 0.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.3788 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4023 Log Koc: 3.605 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 = 1.778 (BCF = 60.04) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.797E+007 hours (3.249E+006 days) Half-Life from Model Lake : 8.505E+008 hours (3.544E+007 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000311 1.63 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.458 8.1e+003 0 Persistence Time: 1.81e+003 hr
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