Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-Isopropyl-5,5-diphenyl-1,3-oxazolidin-2-one
CC(C)[C@H]1C(OC(=O)N1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI=1S/C18H19NO2/c1-13(2)16-18(21-17(20)19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,19,20)/t16-/m0/s1
PHTOJBANGYSTOH-INIZCTEOSA-N
CSID:8014366, http://www.chemspider.com/Chemical-Structure.8014366.html (accessed 06:52, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.12 (Adapted Stein & Brown method) Melting Pt (deg C): 162.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-008 (Modified Grain method) Subcooled liquid VP: 1.81E-006 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): 2.377 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -7.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7654 Biowin2 (Non-Linear Model) : 0.8696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3626 (weeks-months) Biowin4 (Primary Survey Model) : 3.4918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0560 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3016 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): 0.000241 Pa (1.81E-006 mm Hg) Log Koa (Koawin est ): 12.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 0.303 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.31 Mackay model : 0.499 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1004 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.368E+004 Log Koc: 4.867 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 = 2.745 (BCF = 556) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.682E+006 hours (7.007E+004 days) Half-Life from Model Lake : 1.835E+007 hours (7.644E+005 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00614 9.13 1000 Water 10.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 7.13 8.1e+003 0 Persistence Time: 1.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight