Try beta.chemspider
2-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CC(=CCCC1=CCC(CC1)C(=O)CC2c3c(cc4c(c3OC)OCO4)CCN2C)C
InChI=1S/C26H35NO4/c1-17(2)6-5-7-18-8-10-19(11-9-18)22(28)15-21-24-20(12-13-27(21)3)14-23-25(26(24)29-4)31-16-30-23/h6,8,14,19,21H,5,7,9-13,15-16H2,1-4H3
VCYLUWWVUJRDTH-UHFFFAOYSA-N
CSID:3064720, http://www.chemspider.com/Chemical-Structure.3064720.html (accessed 03:37, Apr 26, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.05 (Adapted Stein & Brown method) Melting Pt (deg C): 210.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-008 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): 1.681 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -10.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3172 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7794 (months ) Biowin4 (Primary Survey Model) : 2.9980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0840 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6640 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 15.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.1832 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.572 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.149E+004 Log Koc: 4.332 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 = 2.999 (BCF = 998.6) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 7.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+009 hours (6.772E+007 days) Half-Life from Model Lake : 1.773E+010 hours (7.388E+008 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.00011 0.224 1000 Water 6.94 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.6 1.3e+004 0 Persistence Time: 3.25e+003 hr
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