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- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.0~3,11~.0~4,9~]octadeca-3(11),4,6,8-tetraene-18-carboxylate
C/C=C\1/CN[C@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@@H]1[C@@H]2C(=O)OC
InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
NKTORRNHKYVXSU-XXMLWKDOSA-N
CSID:4975989, http://www.chemspider.com/Chemical-Structure.4975989.html (accessed 23:38, May 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.08 (Adapted Stein & Brown method) Melting Pt (deg C): 214.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-010 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 146.3 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 366.35 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 : 1.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.787E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -13.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9759 Biowin2 (Non-Linear Model) : 0.9712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5186 (weeks-months) Biowin4 (Primary Survey Model) : 3.5410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2611 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0645 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): 3.05E-006 Pa (2.29E-008 mm Hg) Log Koa (Koawin est ): 16.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.983 Octanol/air (Koa) model: 8.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.5548 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.125 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.864E+004 Log Koc: 4.271 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.899 (BCF = 7.916) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+012 hours (4.234E+010 days) Half-Life from Model Lake : 1.108E+013 hours (4.619E+011 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 4.45e-007 0.335 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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