Try beta.chemspider
2-[(Diethylamino)methyl]-5-(2-methyl-2-propanyl)-3-furoic acid
CCN(CC)Cc1c(cc(o1)C(C)(C)C)C(=O)O
InChI=1S/C14H23NO3/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5/h8H,6-7,9H2,1-5H3,(H,16,17)
KZVAPHZJHSDVOC-UHFFFAOYSA-N
CSID:523779, http://www.chemspider.com/Chemical-Structure.523779.html (accessed 13:06, May 30, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.89 (Adapted Stein & Brown method) Melting Pt (deg C): 124.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 10.81 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 195.13 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 : 2.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.577E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -7.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4146 Biowin2 (Non-Linear Model) : 0.1079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2603 (weeks-months) Biowin4 (Primary Survey Model) : 3.0485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3716 Biowin6 (MITI Non-Linear Model): 0.1380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7561 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 11.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 0.173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0712 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 808.6 Log Koc: 2.908 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: 3.89 (estimated) Volatilization from Water: Henry LC: 2.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.464E+006 hours (1.443E+005 days) Half-Life from Model Lake : 3.779E+007 hours (1.575E+006 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.00193 2.09 1000 Water 11.2 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.04 8.1e+003 0 Persistence Time: 1.85e+003 hr
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