Try beta.chemspider
Dimethyl 4-[4-(methoxycarbonyl)phenyl]-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COC(=O)c1ccc(cc1)C2C(=CN(C=C2C(=O)OC)CC3CCCO3)C(=O)OC
InChI=1S/C22H25NO7/c1-27-20(24)15-8-6-14(7-9-15)19-17(21(25)28-2)12-23(11-16-5-4-10-30-16)13-18(19)22(26)29-3/h6-9,12-13,16,19H,4-5,10-11H2,1-3H3
TZMSAANHEKQYTD-UHFFFAOYSA-N
CSID:2180105, http://www.chemspider.com/Chemical-Structure.2180105.html (accessed 07:26, May 8, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.52 (Adapted Stein & Brown method) Melting Pt (deg C): 182.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-009 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 7.621 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3361.8 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 : 1.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.195E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -14.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5744 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3634 (weeks-months) Biowin4 (Primary Survey Model) : 3.5690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5818 Biowin6 (MITI Non-Linear Model): 0.2300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1239 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): 1.8E-005 Pa (1.35E-007 mm Hg) Log Koa (Koawin est ): 17.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.167 Octanol/air (Koa) model: 3.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.6821 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.165E+004 Log Koc: 4.066 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.349E-002 L/mol-sec Kb Half-Life at pH 8: 341.453 days Kb Half-Life at pH 7: 9.348 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.561 (BCF = 36.42) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.366E+012 hours (3.069E+011 days) Half-Life from Model Lake : 8.036E+013 hours (3.348E+012 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.14e-008 1.63 1000 Water 13.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.261 8.1e+003 0 Persistence Time: 1.77e+003 hr
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