Try beta.chemspider
2-{[2-(3,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)acetamide
COc1ccc(cc1OC)c2[nH]c(c(n2)SCC(=O)NCC3CCCO3)c4ccc(cc4)F
InChI=1S/C24H26FN3O4S/c1-30-19-10-7-16(12-20(19)31-2)23-27-22(15-5-8-17(25)9-6-15)24(28-23)33-14-21(29)26-13-18-4-3-11-32-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,26,29)(H,27,28)
FAIXPXNSHRBLLD-UHFFFAOYSA-N
CSID:5051552, http://www.chemspider.com/Chemical-Structure.5051552.html (accessed 15:38, May 11, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.42 (Adapted Stein & Brown method) Melting Pt (deg C): 321.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-018 (Modified Grain method) Subcooled liquid VP: 2.11E-014 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): 1.159 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.102E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -19.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1603 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5710 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0740 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7288 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): 2.81E-012 Pa (2.11E-014 mm Hg) Log Koa (Koawin est ): 22.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+006 Octanol/air (Koa) model: 1.35E+010 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 = 106.8139 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.202 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 : 5.196E+004 Log Koc: 4.716 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 = 1.980 (BCF = 95.56) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.34E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.488E+017 hours (3.953E+016 days) Half-Life from Model Lake : 1.035E+019 hours (4.313E+017 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 2.66e-007 2.4 1000 Water 4.86 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.5 3.89e+004 0 Persistence Time: 7.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight