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- 1 of 2 defined stereocentres
4-{[4-(Methoxycarbonyl)-5-methyl-2-furyl]methyl} 3,5-dimethyl (4R)-2,6-dimethyl-3,4-dihydro-3,4,5-pyridinetricarboxylate
O=C(OCc1oc(c(c1)C(=O)OC)C)[C@H]2C(/C(=O)OC)=C(\N=C(\C)C2C(=O)OC)C
InChI=1S/C20H23NO9/c1-9-14(18(23)27-5)16(15(10(2)21-9)19(24)28-6)20(25)29-8-12-7-13(11(3)30-12)17(22)26-4/h7,14,16H,8H2,1-6H3/t14?,16-/m1/s1
PZGXYCCZZRTIET-BZSJEYESSA-N
CSID:5903689, http://www.chemspider.com/Chemical-Structure.5903689.html (accessed 05:04, May 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.81 (Adapted Stein & Brown method) Melting Pt (deg C): 179.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-009 (Modified Grain method) Subcooled liquid VP: 2.65E-007 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): 0.8067 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.495E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -11.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2983 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7539 (weeks ) Biowin4 (Primary Survey Model) : 4.0871 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8543 Biowin6 (MITI Non-Linear Model): 0.5710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7300 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.53E-005 Pa (2.65E-007 mm Hg) Log Koa (Koawin est ): 15.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0849 Octanol/air (Koa) model: 834 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.754 Mackay model : 0.872 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6218 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.350 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.398E+005 Log Koc: 5.531 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.090E-001 L/mol-sec Kb Half-Life at pH 8: 38.377 days Kb Half-Life at pH 7: 1.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.407 (BCF = 255.4) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 7.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+010 hours (6.347E+008 days) Half-Life from Model Lake : 1.662E+011 hours (6.924E+009 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 6.85e-006 2.08 1000 Water 15.6 360 1000 Soil 82.2 720 1000 Sediment 2.17 3.24e+003 0 Persistence Time: 798 hr
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