Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (2R)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]-3-phenylpropanoate
CC(C)(C)OC(=O)[C@@H](CC1=CC=CC=C1)ON2C(=O)C3=CC=CC=C3C2=O
InChI=1S/C21H21NO5/c1-21(2,3)26-20(25)17(13-14-9-5-4-6-10-14)27-22-18(23)15-11-7-8-12-16(15)19(22)24/h4-12,17H,13H2,1-3H3/t17-/m1/s1
SPIKPMRNIFSZOL-QGZVFWFLSA-N
CSID:9903005, http://www.chemspider.com/Chemical-Structure.9903005.html (accessed 12:43, Apr 30, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.27 (Adapted Stein & Brown method) Melting Pt (deg C): 233.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 1.895 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7456 Biowin2 (Non-Linear Model) : 0.9258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2625 (weeks-months) Biowin4 (Primary Survey Model) : 3.3295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0007 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4933 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 12.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 2.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3781 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5002 Log Koc: 3.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.564E-002 L/mol-sec Kb Half-Life at pH 8: 175.785 days Kb Half-Life at pH 7: 4.813 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.374 (BCF = 236.4) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.051E+007 hours (1.688E+006 days) Half-Life from Model Lake : 4.42E+008 hours (1.842E+007 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0908 11.5 1000 Water 12.2 900 1000 Soil 84.8 1.8e+003 1000 Sediment 2.82 8.1e+003 0 Persistence Time: 1.64e+003 hr
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