Try beta.chemspider
4-Benzoyl-3-hydroxy-5-(4-isopropylphenyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CC3CCCO3)O)C(=O)c4ccccc4
InChI=1S/C25H27NO4/c1-16(2)17-10-12-18(13-11-17)22-21(23(27)19-7-4-3-5-8-19)24(28)25(29)26(22)15-20-9-6-14-30-20/h3-5,7-8,10-13,16,20,22,28H,6,9,14-15H2,1-2H3
IVDYOVFMEDOIMI-UHFFFAOYSA-N
CSID:12054856, http://www.chemspider.com/Chemical-Structure.12054856.html (accessed 10:52, May 3, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.16 (Adapted Stein & Brown method) Melting Pt (deg C): 251.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-015 (Modified Grain method) Subcooled liquid VP: 4.97E-013 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): 4.28 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.132E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -13.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7656 Biowin2 (Non-Linear Model) : 0.3902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3248 (weeks-months) Biowin4 (Primary Survey Model) : 3.5020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0891 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3909 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): 6.63E-011 Pa (4.97E-013 mm Hg) Log Koa (Koawin est ): 17.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53E+004 Octanol/air (Koa) model: 3.27E+004 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 = 67.4555 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1683 Log Koc: 3.226 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 = 1.003 (BCF = 10.07) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 3.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.221E+012 hours (1.342E+011 days) Half-Life from Model Lake : 3.514E+013 hours (1.464E+012 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00777 3.29 1000 Water 12.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.558 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight