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2-[4-(2-Naphthyloxy)phenyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
c1ccc2cc(ccc2c1)Oc3ccc(cc3)N4C(=O)C5CC=CCC5C4=O
InChI=1S/C24H19NO3/c26-23-21-7-3-4-8-22(21)24(27)25(23)18-10-13-19(14-11-18)28-20-12-9-16-5-1-2-6-17(16)15-20/h1-6,9-15,21-22H,7-8H2
MQQNWHULXLVNPX-UHFFFAOYSA-N
CSID:2157555, http://www.chemspider.com/Chemical-Structure.2157555.html (accessed 23:04, Jul 5, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.30 (Adapted Stein & Brown method) Melting Pt (deg C): 259.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-013 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 0.6283 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.532E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -7.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7036 Biowin2 (Non-Linear Model) : 0.5028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3247 (weeks-months) Biowin4 (Primary Survey Model) : 3.3919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0245 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3438 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): 9.65E-009 Pa (7.24E-011 mm Hg) Log Koa (Koawin est ): 12.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 311 Octanol/air (Koa) model: 0.621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.5428 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.920 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.366E+004 Log Koc: 4.867 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 = 2.795 (BCF = 623.3) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 3.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.359E+006 hours (1.4E+005 days) Half-Life from Model Lake : 3.665E+007 hours (1.527E+006 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0297 0.787 1000 Water 14.8 900 1000 Soil 73 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 1.22e+003 hr
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