- Double-bond stereo
Methyl (13E)-18-(acetoxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.0~1,9~.0~2,7~.0~9,15~]octadeca-2,4,6-triene-18-carboxylate
C/C=C\1/CN2CCC34C2(C(CC1C3(COC(=O)C)C(=O)OC)O)Nc5c4cccc5
InChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4-
RVBBDUUBDPKZFR-TVPGTPATSA-N
CSID:4474981, http://www.chemspider.com/Chemical-Structure.4474981.html (accessed 22:31, Mar 28, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.63 (Adapted Stein & Brown method) Melting Pt (deg C): 208.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-012 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 259.4 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 994.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.599E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -14.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0675 Biowin2 (Non-Linear Model) : 0.0536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7019 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9833 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4874 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1119 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): 4.8E-008 Pa (3.6E-010 mm Hg) Log Koa (Koawin est ): 16.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.5 Octanol/air (Koa) model: 1.75E+004 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 = 177.4981 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 726.5 Log Koc: 2.861 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.709 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.105 (BCF = 12.75) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 7.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.579E+013 hours (6.58E+011 days) Half-Life from Model Lake : 1.723E+014 hours (7.178E+012 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 8.46e-007 0.443 1000 Water 15.2 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.1e+003 hr
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