Try beta.chemspider
5-Isobutyl-2-methyl-4-(4-morpholinylmethyl)-3-furoic acid
Cc1c(c(c(o1)CC(C)C)CN2CCOCC2)C(=O)O
InChI=1S/C15H23NO4/c1-10(2)8-13-12(9-16-4-6-19-7-5-16)14(15(17)18)11(3)20-13/h10H,4-9H2,1-3H3,(H,17,18)
OCWZLMRWCJFYLO-UHFFFAOYSA-N
CSID:686365, http://www.chemspider.com/Chemical-Structure.686365.html (accessed 05:11, Jun 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.64 (Adapted Stein & Brown method) Melting Pt (deg C): 160.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-007 (Modified Grain method) Subcooled liquid VP: 1.12E-005 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): 35.09 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2048.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.832E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3472 Biowin2 (Non-Linear Model) : 0.0447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2521 (weeks-months) Biowin4 (Primary Survey Model) : 3.0148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1278 Biowin6 (MITI Non-Linear Model): 0.0409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5364 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 13.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 6.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.5462 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.256 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.2 Log Koc: 2.279 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: 3.11 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.466E+008 hours (3.528E+007 days) Half-Life from Model Lake : 9.236E+009 hours (3.848E+008 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 9.6e-006 0.942 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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