Try beta.chemspider
Dimethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COC(=O)C1=CN(C=C(C1c2ccc3c(c2)OCO3)C(=O)OC)Cc4ccc(cc4)F
InChI=1S/C23H20FNO6/c1-28-22(26)17-11-25(10-14-3-6-16(24)7-4-14)12-18(23(27)29-2)21(17)15-5-8-19-20(9-15)31-13-30-19/h3-9,11-12,21H,10,13H2,1-2H3
IUTLHVIGSMOSQA-UHFFFAOYSA-N
CSID:895962, http://www.chemspider.com/Chemical-Structure.895962.html (accessed 08:57, Jun 1, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.37 (Adapted Stein & Brown method) Melting Pt (deg C): 194.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 8.09E-008 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): 4.217 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 679.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8166 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8604 (months ) Biowin4 (Primary Survey Model) : 3.3979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4059 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): 1.08E-005 Pa (8.09E-008 mm Hg) Log Koa (Koawin est ): 14.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 29.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 390.3106 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.731 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.915000 E-17 cm3/molecule-sec Half-Life = 0.096 Days (at 7E11 mol/cm3) Half-Life = 2.308 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 724.8 Log Koc: 2.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.737 (BCF = 54.57) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.15E+009 hours (1.729E+008 days) Half-Life from Model Lake : 4.527E+010 hours (1.886E+009 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 2.19e-005 0.512 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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