5-[4-(Benzyloxy)phenyl][1,3]dioxolo[4,5-g]isoquinoline
n3c(c2cc1OCOc1cc2cc3)c5ccc(OCc4ccccc4)cc5
InChI=1S/C23H17NO3/c1-2-4-16(5-3-1)14-25-19-8-6-17(7-9-19)23-20-13-22-21(26-15-27-22)12-18(20)10-11-24-23/h1-13H,14-15H2
JUHYOHHKLWDDAB-UHFFFAOYSA-N
CSID:8603698, http://www.chemspider.com/Chemical-Structure.8603698.html (accessed 13:12, Dec 4, 2023)
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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.28 (Adapted Stein & Brown method) Melting Pt (deg C): 219.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.06963 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-013 atm-m3/mole Group Method: 4.55E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.279E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -10.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1022 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2614 (weeks-months) Biowin4 (Primary Survey Model) : 3.5712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3114 Biowin6 (MITI Non-Linear Model): 0.1098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2204 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 16.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 1.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.4283 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.778E+006 Log Koc: 6.444 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 = 3.733 (BCF = 5408) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 4.55E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.426E+005 hours (1.011E+004 days) Half-Life from Model Lake : 2.647E+006 hours (1.103E+005 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0404 2.17 1000 Water 5.23 900 1000 Soil 41.5 1.8e+003 1000 Sediment 53.2 8.1e+003 0 Persistence Time: 2.26e+003 hr
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