Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,5R)-7-[4-(Benzylcarbamoyl)-2-(4-fluorophenyl)-5-isopropyl-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CC(C)C1=C(N=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C(=O)NCC3=CC=CC=C3
InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
ATGOOVTXNDYCBK-FGZHOGPDSA-N
CSID:9787729, http://www.chemspider.com/Chemical-Structure.9787729.html (accessed 20:03, Apr 24, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 767.80 (Adapted Stein & Brown method) Melting Pt (deg C): 337.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-023 (Modified Grain method) Subcooled liquid VP: 8.67E-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): 0.08293 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.918E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -20.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4837 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2702 (weeks-months) Biowin4 (Primary Survey Model) : 3.9296 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0150 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3958 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): 1.16E-017 Pa (8.67E-020 mm Hg) Log Koa (Koawin est ): 25.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+011 Octanol/air (Koa) model: 6.14E+012 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 = 80.3756 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.597 Hrs 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 : 461 Log Koc: 2.664 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 = 0.500 (BCF = 3.162) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 4.17E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.132E+019 hours (1.305E+018 days) Half-Life from Model Lake : 3.417E+020 hours (1.424E+019 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00771 3.19 1000 Water 9.95 900 1000 Soil 80 1.8e+003 1000 Sediment 10 8.1e+003 0 Persistence Time: 1.95e+003 hr
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