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- Double-bond stereo
5-(Benzyloxy)-2-[(1E)-N-hydroxytetradecanimidoyl]phenol
CCCCCCCCCCCCC/C(=N\O)/c1ccc(cc1O)OCc2ccccc2
InChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-26(28-30)25-20-19-24(21-27(25)29)31-22-23-16-13-12-14-17-23/h12-14,16-17,19-21,29-30H,2-11,15,18,22H2,1H3/b28-26+
SIUUUJMMOFDKFF-BYCLXTJYSA-N
CSID:17943492, http://www.chemspider.com/Chemical-Structure.17943492.html (accessed 08:20, Jun 8, 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) = 9.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.20 (Adapted Stein & Brown method) Melting Pt (deg C): 239.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-014 (Modified Grain method) Subcooled liquid VP: 3.22E-012 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): 4.904e-005 log Kow used: 9.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5562e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.62 (KowWin est) Log Kaw used: -9.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0292 Biowin2 (Non-Linear Model) : 0.9773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5772 (weeks-months) Biowin4 (Primary Survey Model) : 3.6244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3088 Biowin6 (MITI Non-Linear Model): 0.1256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4568 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): 4.29E-010 Pa (3.22E-012 mm Hg) Log Koa (Koawin est ): 19.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+003 Octanol/air (Koa) model: 3.55E+006 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 = 222.6970 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.213E+008 Log Koc: 8.084 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: 9.62 (estimated) Volatilization from Water: Henry LC: 7.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+008 hours (7.129E+006 days) Half-Life from Model Lake : 1.866E+009 hours (7.777E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0165 1.15 1000 Water 1.88 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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