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- Double-bond stereo
Methyl (13E)-3,7-dihydroxy-14-methyl-13-{2-[2-(methylamino)ethoxy]-2-oxoethylidene}-6-oxopodocarpan-15-oate
CC\1C2C(CC/C1=C\C(=O)OCCNC)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)O)C
InChI=1S/C24H37NO7/c1-13-14(12-17(27)32-11-10-25-4)6-7-15-18(13)19(28)20(29)21-23(15,2)9-8-16(26)24(21,3)22(30)31-5/h12-13,15-16,18-19,21,25-26,28H,6-11H2,1-5H3/b14-12+
YQNVHQBNMDNXCT-WYMLVPIESA-N
CSID:4584592, http://www.chemspider.com/Chemical-Structure.4584592.html (accessed 07:27, Jul 9, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.97 (Adapted Stein & Brown method) Melting Pt (deg C): 228.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-014 (Modified Grain method) Subcooled liquid VP: 4.95E-012 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): 170.9 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1249 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 : 1.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -13.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9912 Biowin2 (Non-Linear Model) : 0.9852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3794 (weeks-months) Biowin4 (Primary Survey Model) : 3.6272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9254 Biowin6 (MITI Non-Linear Model): 0.2481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1005 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): 6.6E-010 Pa (4.95E-012 mm Hg) Log Koa (Koawin est ): 15.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+003 Octanol/air (Koa) model: 698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.7699 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 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 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.12 Log Koc: 1.464 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.038E-002 L/mol-sec Kb Half-Life at pH 8: 1.078 years Kb Half-Life at pH 7: 10.775 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.048 (BCF = 11.17) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.776E+011 hours (3.24E+010 days) Half-Life from Model Lake : 8.483E+012 hours (3.535E+011 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.00357 1.17 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.49e+003 hr
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