- Double-bond stereo
- 2 of 2 defined stereocentres
(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydro-7-isoquinolinyl acetate
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)Cl
InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1
ZQLIAKJHIRHCFA-XIIQHIPDSA-N
CSID:4947549, http://www.chemspider.com/Chemical-Structure.4947549.html (accessed 12:05, Apr 18, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.30 (Adapted Stein & Brown method) Melting Pt (deg C): 230.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-014 (Modified Grain method) Subcooled liquid VP: 1.24E-011 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): 0.04091 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -14.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3870 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8553 (months ) Biowin4 (Primary Survey Model) : 2.9936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2760 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9202 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): 1.65E-009 Pa (1.24E-011 mm Hg) Log Koa (Koawin est ): 20.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+003 Octanol/air (Koa) model: 5.73E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.6685 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.319 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.319580 E-17 cm3/molecule-sec Half-Life = 0.138 Days (at 7E11 mol/cm3) Half-Life = 3.306 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 248.1 Log Koc: 2.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec Kb Half-Life at pH 8: 174.013 days Kb Half-Life at pH 7: 4.764 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.504 (BCF = 3191) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 3.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.039E+013 hours (1.683E+012 days) Half-Life from Model Lake : 4.406E+014 hours (1.836E+013 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 1.06e-005 0.754 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 4.22e+003 hr
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