Try beta.chemspider
- 2 of 3 defined stereocentres
(3'R,4'S)-4'-(4-Methylphenyl)-2',3'-diphenylspiro[isothiochromene-3,5'-[1,2]oxazolidin]-4(1H)-one
Cc1ccc(cc1)[C@H]4[C@@H]([N@@](OC24SCc3ccccc3C2=O)c5ccccc5)c6ccccc6
InChI=1S/C30H25NO2S/c1-21-16-18-22(19-17-21)27-28(23-10-4-2-5-11-23)31(25-13-6-3-7-14-25)33-30(27)29(32)26-15-9-8-12-24(26)20-34-30/h2-19,27-28H,20H2,1H3/t27-,28-,30?/m0/s1
QSLHBCHFWGVDJU-SRBHEWTHSA-N
CSID:10605394, http://www.chemspider.com/Chemical-Structure.10605394.html (accessed 23:42, Jul 5, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.19 (Adapted Stein & Brown method) Melting Pt (deg C): 258.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-013 (Modified Grain method) Subcooled liquid VP: 8.23E-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): 0.0001582 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3557e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.946E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -10.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7153 Biowin2 (Non-Linear Model) : 0.2693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8344 (months ) Biowin4 (Primary Survey Model) : 2.8759 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3675 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5988 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): 1.1E-008 Pa (8.23E-011 mm Hg) Log Koa (Koawin est ): 18.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 273 Octanol/air (Koa) model: 1.82E+006 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 = 56.8645 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 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 : 2.182E+007 Log Koc: 7.339 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 = 2.510 (BCF = 323.8) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 3.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.249E+009 hours (1.354E+008 days) Half-Life from Model Lake : 3.544E+010 hours (1.477E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0111 4.51 1000 Water 1.22 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 5.75e+003 hr
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