Try beta.chemspider
[3-(1,3-Dihydro-2H-isoindol-2-ylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
CC1(C=C(C(N1[O])(C)C)CN2CC3=CC=CC=C3C2)C
InChI=1S/C17H23N2O/c1-16(2)9-15(17(3,4)19(16)20)12-18-10-13-7-5-6-8-14(13)11-18/h5-9H,10-12H2,1-4H3
BBLXVGDGEXXEIW-UHFFFAOYSA-N
CSID:8811207, http://www.chemspider.com/Chemical-Structure.8811207.html (accessed 02:59, Apr 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.15 (Adapted Stein & Brown method) Melting Pt (deg C): 176.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 731.9 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1469.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.436E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -10.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0447 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9182 (months ) Biowin4 (Primary Survey Model) : 2.8599 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0691 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6694 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): 5.49E-006 Pa (4.12E-008 mm Hg) Log Koa (Koawin est ): 12.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.546 Octanol/air (Koa) model: 2.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.2765 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.908E+004 Log Koc: 4.950 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 = 1.456 (BCF = 28.61) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.928E+008 hours (2.47E+007 days) Half-Life from Model Lake : 6.467E+009 hours (2.695E+008 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.00023 1 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.189 1.3e+004 0 Persistence Time: 2.57e+003 hr
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