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N-(9,11-Dihydroxy-6-methyltetradecanoyl)-O-(2-hydroxyethyl)-N-methyltyrosine
O=C(N(C)C(C(=O)O)Cc1ccc(OCCO)cc1)CCCCC(C)CCC(O)CC(O)CCC
InChI=1S/C27H45NO7/c1-4-7-22(30)19-23(31)13-10-20(2)8-5-6-9-26(32)28(3)25(27(33)34)18-21-11-14-24(15-12-21)35-17-16-29/h11-12,14-15,20,22-23,25,29-31H,4-10,13,16-19H2,1-3H3,(H,33,34)
ASSNQTOEQXYUIH-UHFFFAOYSA-N
CSID:8848220, http://www.chemspider.com/Chemical-Structure.8848220.html (accessed 21:59, May 15, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.66 (Adapted Stein & Brown method) Melting Pt (deg C): 289.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-020 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 0.2594 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.685E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -17.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4572 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7612 (weeks ) Biowin4 (Primary Survey Model) : 4.1206 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5433 Biowin6 (MITI Non-Linear Model): 0.3344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0884 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.63E-015 Pa (5.72E-017 mm Hg) Log Koa (Koawin est ): 21.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+008 Octanol/air (Koa) model: 5.26E+008 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 = 100.9953 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.271 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 988.9 Log Koc: 2.995 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: 4.06 (estimated) Volatilization from Water: Henry LC: 1.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.95E+015 hours (4.146E+014 days) Half-Life from Model Lake : 1.085E+017 hours (4.523E+015 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0545 2.54 1000 Water 17.4 360 1000 Soil 80.1 720 1000 Sediment 2.52 3.24e+003 0 Persistence Time: 695 hr
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