Try beta.chemspider
- 4 of 4 defined stereocentres
Trimethyl (1S,2R,5S,7aR)-2-methoxy-1-[(4-methoxyphenyl)amino]-5-methyl-3-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-5,6,7-tricarboxylate
O=C3N1[C@@](C(=C(\C(=O)OC)[C@@H]1[C@H](Nc2ccc(OC)cc2)[C@H]3OC)\C(=O)OC)(C(=O)OC)C
InChI=1S/C22H26N2O9/c1-22(21(28)33-6)14(20(27)32-5)13(19(26)31-4)16-15(17(30-3)18(25)24(16)22)23-11-7-9-12(29-2)10-8-11/h7-10,15-17,23H,1-6H3/t15-,16+,17+,22-/m0/s1
YZBRCBYQIYMYJO-FSBGXSNOSA-N
CSID:8751386, http://www.chemspider.com/Chemical-Structure.8751386.html (accessed 22:26, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.00 (Adapted Stein & Brown method) Melting Pt (deg C): 233.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 57.91 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73720 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.250E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -19.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6269 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1298 (months ) Biowin4 (Primary Survey Model) : 3.8784 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6735 Biowin6 (MITI Non-Linear Model): 0.1188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6483 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): 2.77E-007 Pa (2.08E-009 mm Hg) Log Koa (Koawin est ): 21.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 2.56E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2382 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306.3 Log Koc: 2.486 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.032E-002 L/mol-sec Kb Half-Life at pH 8: 2.127 years Kb Half-Life at pH 7: 21.273 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.501 (BCF = 3.167) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 8.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+018 hours (6.172E+016 days) Half-Life from Model Lake : 1.616E+019 hours (6.733E+017 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.01e-012 1.89 1000 Water 33.3 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight