- Double-bond stereo
- 4 of 4 defined stereocentres
(2E,4E,6E)-N-[(1S)-3-({(2S)-3-Methyl-1-[(3R,4S)-4-methyl-2,5-dioxo-3-pyrrolidinyl]-1-oxo-2-butanyl}amino)-3-oxo-1-phenylpropyl]-2,4,6-octatrienamide
C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)c2ccccc2
InChI=1S/C27H33N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,23-24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20-,23+,24-/m0/s1
OHDXGZAYYBMHCY-QSUIEZAASA-N
CSID:552562, http://www.chemspider.com/Chemical-Structure.552562.html (accessed 12:24, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 845.23 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-021 (Modified Grain method) Subcooled liquid VP: 1.86E-017 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): 3.502 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3562.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.559E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -21.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1829 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3288 (weeks-months) Biowin4 (Primary Survey Model) : 3.8184 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3005 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2214 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): 2.48E-015 Pa (1.86E-017 mm Hg) Log Koa (Koawin est ): 24.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+009 Octanol/air (Koa) model: 2.62E+011 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 = 165.4531 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.9131 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.378750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.948 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.123 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 : 2.28E+006 Log Koc: 6.358 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 = 1.501 (BCF = 31.7) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.66E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.724E+019 hours (3.218E+018 days) Half-Life from Model Lake : 8.426E+020 hours (3.511E+019 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 1.96e-005 1.44 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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