Try beta.chemspider
- 3 of 3 defined stereocentres
(3aR,4R,9aR)-2-Phenyl-4-[(trimethylsilyl)oxy]-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-1,3(2H)-dione
O=C1N(C(=O)[C@H]3[C@@H]1[C@@H](O[Si](C)(C)C)c2c(cccc2)C3)c4ccccc4
InChI=1S/C21H23NO3Si/c1-26(2,3)25-19-16-12-8-7-9-14(16)13-17-18(19)21(24)22(20(17)23)15-10-5-4-6-11-15/h4-12,17-19H,13H2,1-3H3/t17-,18-,19+/m1/s1
HQKJDMRBKNYHBK-QRVBRYPASA-N
CSID:9178233, http://www.chemspider.com/Chemical-Structure.9178233.html (accessed 05:58, Jul 6, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.73 (Adapted Stein & Brown method) Melting Pt (deg C): 228.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-011 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 8.554 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.400E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.5485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3386 (weeks-months) Biowin4 (Primary Survey Model) : 3.2568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3406 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0531 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): 5.08E-007 Pa (3.81E-009 mm Hg) Log Koa (Koawin est ): 10.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91 Octanol/air (Koa) model: 0.007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.359 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4249 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.298E+004 Log Koc: 4.799 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 = 1.794 (BCF = 62.2) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.512E+005 hours (3.13E+004 days) Half-Life from Model Lake : 8.195E+006 hours (3.415E+005 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.115 3.31 1000 Water 17.3 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.681 8.1e+003 0 Persistence Time: 1.14e+003 hr
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