Try beta.chemspider
- 4 of 4 defined stereocentres
Benzyl (3aR,6aS,9aR,9bS)-9-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tetrahydro-7H-[1,3]oxazolo[5',4':3,3a]indeno[1,7-cd][1,2]oxazole-6(5H)-carboxylate
O=C1O[C@H]5[C@@]3(N1C(=O)OCc2ccccc2)[C@H]4/C(=N\O[C@H]4C(\O[Si](C(C)(C)C)(C)C)=C/C3)C5
InChI=1S/C24H30N2O6Si/c1-23(2,3)33(4,5)32-17-11-12-24-18(13-16-19(24)20(17)31-25-16)30-22(28)26(24)21(27)29-14-15-9-7-6-8-10-15/h6-11,18-20H,12-14H2,1-5H3/t18-,19+,20+,24-/m1/s1
BYDJAHSPWJNKRC-KCOOYEKVSA-N
CSID:9480906, http://www.chemspider.com/Chemical-Structure.9480906.html (accessed 16:46, Apr 25, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.93 (Adapted Stein & Brown method) Melting Pt (deg C): 232.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-011 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 0.4336 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.842E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -7.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2837 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7570 (months ) Biowin4 (Primary Survey Model) : 2.8668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4822 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6917 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): 2.95E-007 Pa (2.21E-009 mm Hg) Log Koa (Koawin est ): 11.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 0.0322 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.72 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3066 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.177E+006 Log Koc: 6.714 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 = 2.371 (BCF = 234.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.979E+005 hours (2.908E+004 days) Half-Life from Model Lake : 7.613E+006 hours (3.172E+005 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0366 1.44 1000 Water 13 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 3.8 1.3e+004 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight