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1-[1-(3,4-Dimethoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol
CN(C)CC(c1ccc(c(c1)OC)OC)C2(CCCCC2)O
InChI=1S/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3
JYTDHZGUZZGEPM-UHFFFAOYSA-N
CSID:14750989, http://www.chemspider.com/Chemical-Structure.14750989.html (accessed 16:56, Apr 23, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.45 (Adapted Stein & Brown method) Melting Pt (deg C): 140.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-008 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 421 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 741.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: 2.34E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.815E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5305 Biowin2 (Non-Linear Model) : 0.4429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8618 (months ) Biowin4 (Primary Survey Model) : 3.0485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3354 Biowin6 (MITI Non-Linear Model): 0.1380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4770 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): 5.75E-005 Pa (4.31E-007 mm Hg) Log Koa (Koawin est ): 13.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0522 Octanol/air (Koa) model: 3.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.653 Mackay model : 0.807 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.1812 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1064 Log Koc: 3.027 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 = 1.490 (BCF = 30.93) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.387E+007 hours (1.828E+006 days) Half-Life from Model Lake : 4.786E+008 hours (1.994E+007 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.00039 1.74 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.202 1.3e+004 0 Persistence Time: 2.59e+003 hr
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