- Double-bond stereo
(E)-(5-Methyl-2-furyl){1'-[2-(morpholin-4-ium-4-yl)ethyl]-2,4',5'-trioxo-1-propyl-1,2-dihydro-3'H-spiro[indole-3,2'-pyrrolidin]-3'-ylidene}methanolate
CCCN1c2ccccc2C3(C1=O)/C(=C(/c4ccc(o4)C)\[O-])/C(=O)C(=O)N3CC[NH+]5CCOCC5
InChI=1S/C26H29N3O6/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/h4-9,30H,3,10-16H2,1-2H3/b22-21-
DUDFWMMQNSNBQB-DQRAZIAOSA-N
CSID:21343898, http://www.chemspider.com/Chemical-Structure.21343898.html (accessed 12:08, Apr 19, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.41 (Adapted Stein & Brown method) Melting Pt (deg C): 306.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-020 (Modified Grain method) Subcooled liquid VP: 8.45E-017 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): 35.73 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2407.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -20.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4164 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6406 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0519 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2333 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): 1.13E-014 Pa (8.45E-017 mm Hg) Log Koa (Koawin est ): 20.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+008 Octanol/air (Koa) model: 6.24E+007 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 = 330.3131 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.315 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 124.6 Log Koc: 2.095 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: 0.14 (estimated) Volatilization from Water: Henry LC: 1.33E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.64E+018 hours (4.017E+017 days) Half-Life from Model Lake : 1.052E+020 hours (4.382E+018 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 2.93e-005 0.734 1000 Water 52.9 4.32e+003 1000 Soil 47 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight