Try beta.chemspider
- 4 of 4 defined stereocentres
2-Methyl 1-(2-methyl-2-propanyl) (2R,4R,5S,6S)-6-(dimethoxyphosphoryl)-5-(2-hydroxyethyl)-4-isobutyl-1,2-piperidinedicarboxylate
O=P(OC)(OC)[C@@H]1N(C(=O)OC(C)(C)C)[C@@H](C(=O)OC)C[C@H]([C@@H]1CCO)CC(C)C
InChI=1S/C20H38NO8P/c1-13(2)11-14-12-16(18(23)26-6)21(19(24)29-20(3,4)5)17(15(14)9-10-22)30(25,27-7)28-8/h13-17,22H,9-12H2,1-8H3/t14-,15+,16-,17+/m1/s1
GTFWUMKSXMCVST-TWMKSMIVSA-N
CSID:9844336, http://www.chemspider.com/Chemical-Structure.9844336.html (accessed 16:00, Jul 7, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.91 (Adapted Stein & Brown method) Melting Pt (deg C): 90.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-010 (Modified Grain method) Subcooled liquid VP: 8.78E-010 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): 5.634 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.183E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -14.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7611 Biowin2 (Non-Linear Model) : 0.7467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2428 (months ) Biowin4 (Primary Survey Model) : 3.5949 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0683 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1198 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): 1.17E-007 Pa (8.78E-010 mm Hg) Log Koa (Koawin est ): 17.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 5.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.7808 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.936E+006 Log Koc: 6.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.476 (BCF = 29.89) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 7.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.677E+013 hours (6.986E+011 days) Half-Life from Model Lake : 1.829E+014 hours (7.621E+012 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 3.86e-007 5.05 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.6e+003 hr
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