- Double-bond stereo
- 3 of 5 defined stereocentres
Methyl (1S,9S,14Z,15R)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0~1,9~.0~3,8~.0~9,16~.0~12,19~]icosa-3,5,7-triene-16-carboxylate
C/C=C/1\CN2CC[C@@]34c5cc(ccc5N([C@@]36C2C[C@H]1C4(CO6)C(=O)OC)C)O
InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4+/t15-,18?,20?,21+,22-/m1/s1
YILKZADAWNUTTB-OCTHBTNBSA-N
CSID:16735645, http://www.chemspider.com/Chemical-Structure.16735645.html (accessed 14:30, Apr 20, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.66 (Adapted Stein & Brown method) Melting Pt (deg C): 195.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-010 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 299.9 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.405E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -14.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4547 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3937 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5171 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1695 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4407 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): 4.65E-006 Pa (3.49E-008 mm Hg) Log Koa (Koawin est ): 16.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.645 Octanol/air (Koa) model: 2.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.9831 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.844 Min 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): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6557 Log Koc: 3.817 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.211 (BCF = 16.24) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 7.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+013 hours (6.361E+011 days) Half-Life from Model Lake : 1.665E+014 hours (6.939E+012 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 7.54e-009 0.354 1000 Water 12.6 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.63e+003 hr
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