Try beta.chemspider
- Double-bond stereo
(4E)-4-[Hydroxy(4-isobutoxy-3-methylphenyl)methylene]-1-[3-(4-morpholinyl)propyl]-5-(2-thienyl)-2,3-pyrrolidinedione
Cc1cc(ccc1OCC(C)C)/C(=C\2/C(N(C(=O)C2=O)CCCN3CCOCC3)c4cccs4)/O
InChI=1S/C27H34N2O5S/c1-18(2)17-34-21-8-7-20(16-19(21)3)25(30)23-24(22-6-4-15-35-22)29(27(32)26(23)31)10-5-9-28-11-13-33-14-12-28/h4,6-8,15-16,18,24,30H,5,9-14,17H2,1-3H3/b25-23+
IZSMOCGNHFYBMW-WJTDDFOZSA-N
CSID:4667891, http://www.chemspider.com/Chemical-Structure.4667891.html (accessed 17:54, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.26 (Adapted Stein & Brown method) Melting Pt (deg C): 294.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-019 (Modified Grain method) Subcooled liquid VP: 6.35E-016 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): 1.13 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.745E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -20.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5130 Biowin2 (Non-Linear Model) : 0.0435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8066 (months ) Biowin4 (Primary Survey Model) : 3.1740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0639 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3655 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): 8.47E-014 Pa (6.35E-016 mm Hg) Log Koa (Koawin est ): 24.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+007 Octanol/air (Koa) model: 3.81E+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 = 278.0181 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.700 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1387 Log Koc: 3.142 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 = 1.834 (BCF = 68.27) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 3.07E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.259E+019 hours (1.774E+018 days) Half-Life from Model Lake : 4.646E+020 hours (1.936E+019 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 4.59e-007 0.633 1000 Water 9.66 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 2.78e+003 hr
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