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- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo[9.5.2.0~1,9~.0~2,7~.0~14,17~]octadeca-2,4,6,9-tetraene-10-carboxylate
O=C(OC)\C3=C2/Nc1ccccc1[C@@]25[C@H]4C(=C/C)\[C@@H]3CCN4CC5
InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1
BJAFGFIFFFKGKA-VHYXBIGDSA-N
CSID:9089511, http://www.chemspider.com/Chemical-Structure.9089511.html (accessed 15:12, Apr 26, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.22 (Adapted Stein & Brown method) Melting Pt (deg C): 177.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-006 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): 268.4 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.251E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -10.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1453 Biowin2 (Non-Linear Model) : 0.0341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0250 (months ) Biowin4 (Primary Survey Model) : 3.0617 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0655 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6945 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 12.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 2.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.9569 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.134E+004 Log Koc: 4.055 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.587 (BCF = 38.64) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.399E+008 hours (1.833E+007 days) Half-Life from Model Lake : 4.799E+009 hours (1.999E+008 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.87e-005 0.417 1000 Water 10.9 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.254 1.3e+004 0 Persistence Time: 2.66e+003 hr
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