Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-2-[4-(Butylsulfanyl)phenyl]-3-hydroxy-3-phenyl-1-isoindolinone
O=C3c1ccccc1[C@](O)(c2ccccc2)N3c4ccc(SCCCC)cc4
InChI=1S/C24H23NO2S/c1-2-3-17-28-20-15-13-19(14-16-20)25-23(26)21-11-7-8-12-22(21)24(25,27)18-9-5-4-6-10-18/h4-16,27H,2-3,17H2,1H3/t24-/m1/s1
IIPAQKKKFHPVFY-XMMPIXPASA-N
CSID:5650802, http://www.chemspider.com/Chemical-Structure.5650802.html (accessed 06:48, Jun 13, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.35 (Adapted Stein & Brown method) Melting Pt (deg C): 240.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-014 (Modified Grain method) Subcooled liquid VP: 2.76E-012 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): 0.09018 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.332E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -11.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8248 Biowin2 (Non-Linear Model) : 0.8898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3924 (weeks-months) Biowin4 (Primary Survey Model) : 3.6117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0031 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4078 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): 3.68E-010 Pa (2.76E-012 mm Hg) Log Koa (Koawin est ): 17.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+003 Octanol/air (Koa) model: 3.9E+004 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 = 27.6674 E-12 cm3/molecule-sec Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.639 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 : 1.841E+004 Log Koc: 4.265 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 = 3.444 (BCF = 2778) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 3.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.131E+010 hours (1.305E+009 days) Half-Life from Model Lake : 3.416E+011 hours (1.423E+010 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.0595 9.28 1000 Water 6.68 900 1000 Soil 59.5 1.8e+003 1000 Sediment 33.8 8.1e+003 0 Persistence Time: 2.31e+003 hr
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