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- 1 of 1 defined stereocentres
(3R)-3-[4-(Cyclopentyloxy)phenyl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
[O-]C(=O)C[C@H](c2ccc(OC1CCCC1)cc2)N4C(=O)c3ccccc3C4=O
InChI=1S/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,24,25)/p-1/t19-/m1/s1
DVLCDOBNADJOKY-LJQANCHMSA-M
CSID:5671799, http://www.chemspider.com/Chemical-Structure.5671799.html (accessed 14:29, May 11, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.23 (Adapted Stein & Brown method) Melting Pt (deg C): 267.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-014 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 0.3615 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.886E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7715 Biowin2 (Non-Linear Model) : 0.6254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6672 (weeks-months) Biowin4 (Primary Survey Model) : 3.7630 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1565 Biowin6 (MITI Non-Linear Model): 0.0293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0559 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): 3.48E-009 Pa (2.61E-011 mm Hg) Log Koa (Koawin est ): 17.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 862 Octanol/air (Koa) model: 2.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8673 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.891 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 804 Log Koc: 2.905 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 = 0.500 (BCF = 3.162) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.865E+011 hours (3.277E+010 days) Half-Life from Model Lake : 8.58E+012 hours (3.575E+011 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000595 3.78 1000 Water 9.24 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 2.08e+003 hr
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