Try beta.chemspider
Amino[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]malonic acid
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(C(=O)O)(C(=O)O)N
InChI=1S/C17H25NO5/c1-15(2,3)10-7-9(17(18,13(20)21)14(22)23)8-11(12(10)19)16(4,5)6/h7-8,19H,18H2,1-6H3,(H,20,21)(H,22,23)
BTFTUFBNYKHSTI-UHFFFAOYSA-N
CSID:2310059, http://www.chemspider.com/Chemical-Structure.2310059.html (accessed 09:21, Apr 23, 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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.16 (Adapted Stein & Brown method) Melting Pt (deg C): 309.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-013 (Modified Grain method) Subcooled liquid VP: 9.93E-010 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): 1048 log Kow used: -0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 253.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.574E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -16.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4568 Biowin2 (Non-Linear Model) : 0.0308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6582 (weeks-months) Biowin4 (Primary Survey Model) : 3.7750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4316 Biowin6 (MITI Non-Linear Model): 0.0582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2033 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): 1.32E-007 Pa (9.93E-010 mm Hg) Log Koa (Koawin est ): 16.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.7 Octanol/air (Koa) model: 2.87E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5379 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.362E+004 Log Koc: 4.134 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: -0.65 (estimated) Volatilization from Water: Henry LC: 4.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.25E+015 hours (9.374E+013 days) Half-Life from Model Lake : 2.454E+016 hours (1.023E+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 1.42e-008 6.84 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 975 hr
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