- 2 of 2 defined stereocentres
Ethyl (1S,2R)-2-(dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate
CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
WDEFBBTXULIOBB-WBVHZDCISA-N
CSID:27988, http://www.chemspider.com/Chemical-Structure.27988.html (accessed 23:33, Mar 3, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.79 (Adapted Stein & Brown method) Melting Pt (deg C): 105.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-005 (Modified Grain method) BP (exp database): 95.75 @ 0.01 mm Hg deg C Subcooled liquid VP: 0.000141 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): 118.1 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.975E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -6.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5305 Biowin2 (Non-Linear Model) : 0.7425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2903 (weeks-months) Biowin4 (Primary Survey Model) : 3.2457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3814 Biowin6 (MITI Non-Linear Model): 0.1333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2205 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): 0.0188 Pa (0.000141 mm Hg) Log Koa (Koawin est ): 9.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00016 Octanol/air (Koa) model: 0.00211 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00573 Mackay model : 0.0126 Octanol/air (Koa) model: 0.145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.6406 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.825 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+004 Log Koc: 4.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.166 (BCF = 146.4) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.497E+004 hours (2707 days) Half-Life from Model Lake : 7.089E+005 hours (2.954E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.0255 0.75 1000 Water 16.2 900 1000 Soil 81.8 1.8e+003 1000 Sediment 1.98 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight