1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
Cc1cc2c(cc1C(=O)CC3c4c(cc5c(c4OC)OCO5)CCN3C)C(CC(C2(C)C)C)(C)C
InChI=1S/C30H39NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23H,9-10,14-16H2,1-8H3
BHGMUXZBNIUQAD-UHFFFAOYSA-N
CSID:2949439, http://www.chemspider.com/Chemical-Structure.2949439.html (accessed 02:25, Mar 29, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.54 (Adapted Stein & Brown method) Melting Pt (deg C): 226.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-011 (Modified Grain method) Subcooled liquid VP: 4.87E-009 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): 0.08512 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.494E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -10.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0755 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2401 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6160 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0723 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4627 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): 6.49E-007 Pa (4.87E-009 mm Hg) Log Koa (Koawin est ): 16.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62 Octanol/air (Koa) model: 1.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 407.2010 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.912 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.964E+004 Log Koc: 4.901 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 = 3.871 (BCF = 7425) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 3.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.558E+009 hours (1.483E+008 days) Half-Life from Model Lake : 3.882E+010 hours (1.617E+009 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000101 0.561 1000 Water 1.28 4.32e+003 1000 Soil 61.2 8.64e+003 1000 Sediment 37.5 3.89e+004 0 Persistence Time: 1.26e+004 hr
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