Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-N-[(3R,4S,7S,10Z)-7-Isobutyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methyl-2-pentenamide
O=C2N\C=C/c3ccc(O[C@H](c1ccccc1)[C@@H](C(=O)N[C@H]2CC(C)C)NC(=O)/C=C/C(C)C)cc3
InChI=1S/C29H35N3O4/c1-19(2)10-15-25(33)32-26-27(22-8-6-5-7-9-22)36-23-13-11-21(12-14-23)16-17-30-28(34)24(18-20(3)4)31-29(26)35/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-10+,17-16-/t24-,26-,27+/m0/s1
BCKFBSQASKVSKD-BBCYIRQDSA-N
CSID:9137199, http://www.chemspider.com/Chemical-Structure.9137199.html (accessed 08:17, Jun 17, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.06 (Adapted Stein & Brown method) Melting Pt (deg C): 343.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-019 (Modified Grain method) Subcooled liquid VP: 1.08E-015 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): 0.108 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.497E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -16.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4049 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9184 (months ) Biowin4 (Primary Survey Model) : 3.8396 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1058 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1363 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): 1.44E-013 Pa (1.08E-015 mm Hg) Log Koa (Koawin est ): 19.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+007 Octanol/air (Koa) model: 8.28E+006 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 = 145.0094 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.6694 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.668750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.306 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.39E+007 Log Koc: 7.143 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 = 1.805 (BCF = 63.79) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+015 hours (4.184E+013 days) Half-Life from Model Lake : 1.096E+016 hours (4.565E+014 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.0115 1.51 1000 Water 11.1 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.512 1.3e+004 0 Persistence Time: 2.32e+003 hr
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