Try beta.chemspider
- 5 of 5 defined stereocentres
Ethyl (1S,5R,6R,7S)-4-oxo-3-[(2S)-tetrahydro-2-furanylmethyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
CCOC(=O)[C@H]1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C[C@@H]4CCCO4)O2
InChI=1S/C16H21NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h5-6,10-13H,2-4,7-9H2,1H3/t10-,11-,12-,13-,16+/m0/s1
XEPQPPSBVXFJOA-AYZOYYRMSA-N
CSID:793953, http://www.chemspider.com/Chemical-Structure.793953.html (accessed 04:46, May 15, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.31 (Adapted Stein & Brown method) Melting Pt (deg C): 171.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-008 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 2.008e+004 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27810 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.845E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -13.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1069 Biowin2 (Non-Linear Model) : 0.0404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3765 (weeks-months) Biowin4 (Primary Survey Model) : 3.6658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5790 Biowin6 (MITI Non-Linear Model): 0.1874 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9056 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): 0.000396 Pa (2.97E-006 mm Hg) Log Koa (Koawin est ): 13.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00758 Octanol/air (Koa) model: 4.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.377 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.1448 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.31 Log Koc: 1.386 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.30 (estimated) Volatilization from Water: Henry LC: 7.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+012 hours (6.024E+010 days) Half-Life from Model Lake : 1.577E+013 hours (6.571E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.34e-008 2.02 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight