Try beta.chemspider
1-Allyl-4'-hydroxy-3'-(5-methyl-2-furoyl)-1'-[2-(4-morpholinyl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione
Cc1ccc(o1)C(=O)C2=C(C(=O)N(C23c4ccccc4N(C3=O)CC=C)CCN5CCOCC5)O
InChI=1S/C26H27N3O6/c1-3-10-28-19-7-5-4-6-18(19)26(25(28)33)21(22(30)20-9-8-17(2)35-20)23(31)24(32)29(26)12-11-27-13-15-34-16-14-27/h3-9,31H,1,10-16H2,2H3
CGZAHXCWKCJPSB-UHFFFAOYSA-N
CSID:2835501, http://www.chemspider.com/Chemical-Structure.2835501.html (accessed 20:50, Jul 1, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.63 (Adapted Stein & Brown method) Melting Pt (deg C): 302.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-019 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 146 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24830 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.025E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -17.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4242 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6225 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1572 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1444 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7921 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): 2.33E-014 Pa (1.75E-016 mm Hg) Log Koa (Koawin est ): 16.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+008 Octanol/air (Koa) model: 8.32E+003 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 = 326.3711 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.596 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 273.3 Log Koc: 2.437 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: -0.56 (estimated) Volatilization from Water: Henry LC: 1.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.429E+015 hours (2.679E+014 days) Half-Life from Model Lake : 7.014E+016 hours (2.922E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0134 0.757 1000 Water 55.8 4.32e+003 1000 Soil 44.1 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight