- 4 of 4 defined stereocentres
(1R,8R,9S,13S)-11-[2-(2-Methoxyphenyl)acryloyl]-1-phenyl-11-azatetracyclo[6.5.2.0~2,7~.0~9,13~]pentadeca-2,4,6-triene-9-carboxylic acid
COC1=CC=CC=C1C(=C)C(=O)N2C[C@H]3[C@]4(CC[C@@H]([C@]3(C2)C(=O)O)C5=CC=CC=C54)C6=CC=CC=C6
InChI=1S/C31H29NO4/c1-20(22-12-7-9-15-26(22)36-2)28(33)32-18-27-30(21-10-4-3-5-11-21)17-16-25(31(27,19-32)29(34)35)23-13-6-8-14-24(23)30/h3-15,25,27H,1,16-19H2,2H3,(H,34,35)/t25-,27+,30-,31+/m1/s1
UMLXJXCOOBRTMY-XSVIJKGOSA-N
CSID:9905219, http://www.chemspider.com/Chemical-Structure.9905219.html (accessed 02:52, Apr 19, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.47 (Adapted Stein & Brown method) Melting Pt (deg C): 273.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-011 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): 0.03953 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.688E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -16.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7489 Biowin2 (Non-Linear Model) : 0.6707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9146 (months ) Biowin4 (Primary Survey Model) : 3.4534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1249 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8065 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 21.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 5.83E+008 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 = 78.5027 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.792E+006 Log Koc: 6.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.029E+014 hours (3.762E+013 days) Half-Life from Model Lake : 9.85E+015 hours (4.104E+014 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 7.21e-007 2.62 1000 Water 5.59 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 3.68e+003 hr
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