Try beta.chemspider
- 5 of 6 defined stereocentres
1-{[(Cyclohexyloxy)carbonyl]oxy}ethyl (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazeto[2,1-a]isoindole-4-carboxylate
O=C(OC1CCCCC1)OC(OC(=O)\C3=C2/[C@@H](OC)CCC[C@H]2[C@H]4N3C(=O)[C@@H]4[C@H](O)C)C
InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15-,16+,17-,19-/m1/s1
QFEICXCLIGZEJB-LPGPYETJSA-N
CSID:8044128, http://www.chemspider.com/Chemical-Structure.8044128.html (accessed 17:26, May 21, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.27 (Adapted Stein & Brown method) Melting Pt (deg C): 241.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 52.21 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2545.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -15.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7283 Biowin2 (Non-Linear Model) : 0.7420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4387 (weeks-months) Biowin4 (Primary Survey Model) : 3.7504 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1218 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0177 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): 3.2E-010 Pa (2.4E-012 mm Hg) Log Koa (Koawin est ): 16.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+003 Octanol/air (Koa) model: 1.38E+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 = 144.6400 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 175.6 Log Koc: 2.244 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.571E-002 L/mol-sec Kb Half-Life at pH 8: 144.007 days Kb Half-Life at pH 7: 3.943 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.604 (BCF = 4.014) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 2.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.841E+013 hours (2.434E+012 days) Half-Life from Model Lake : 6.372E+014 hours (2.655E+013 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.000135 0.264 1000 Water 29.2 900 1000 Soil 70.7 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight