Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(2R)-1-Hydroxy-4-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazole-4-carboxamide
c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
SLLHIZOLSGWMLR-HSZRJFAPSA-N
CSID:395088, http://www.chemspider.com/Chemical-Structure.395088.html (accessed 04:30, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.84 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-024 (Modified Grain method) Subcooled liquid VP: 4.38E-020 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): 0.4165 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.279E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -19.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2839 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1513 (months ) Biowin4 (Primary Survey Model) : 3.6411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0064 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2256 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): 5.84E-018 Pa (4.38E-020 mm Hg) Log Koa (Koawin est ): 23.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14E+011 Octanol/air (Koa) model: 2.37E+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 = 257.2240 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.939 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.522E+005 Log Koc: 5.183 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 = 1.719 (BCF = 52.4) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.138E+018 hours (2.141E+017 days) Half-Life from Model Lake : 5.605E+019 hours (2.335E+018 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0196 0.998 1000 Water 11.9 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 3.49 1.3e+004 0 Persistence Time: 1.92e+003 hr
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