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3-{[(2-Furylmethyl)(octanoyl)amino]methyl}phenyl ethanesulfonate
CCCCCCCC(=O)N(Cc1cccc(c1)OS(=O)(=O)CC)Cc2ccco2
InChI=1S/C22H31NO5S/c1-3-5-6-7-8-14-22(24)23(18-21-13-10-15-27-21)17-19-11-9-12-20(16-19)28-29(25,26)4-2/h9-13,15-16H,3-8,14,17-18H2,1-2H3
ZZSBBIXLBUGIAB-UHFFFAOYSA-N
CSID:3457260, http://www.chemspider.com/Chemical-Structure.3457260.html (accessed 01:11, Apr 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.72 (Adapted Stein & Brown method) Melting Pt (deg C): 231.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 2.67E-009 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): 0.1004 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.950E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -10.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.8260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5117 (weeks-months) Biowin4 (Primary Survey Model) : 3.7140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1225 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7094 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): 3.56E-007 Pa (2.67E-009 mm Hg) Log Koa (Koawin est ): 15.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.7280 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.680 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.178E+006 Log Koc: 6.071 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 = 3.222 (BCF = 1668) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 7.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+009 hours (7.105E+007 days) Half-Life from Model Lake : 1.86E+010 hours (7.751E+008 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.00201 1.36 1000 Water 7.84 900 1000 Soil 70.4 1.8e+003 1000 Sediment 21.8 8.1e+003 0 Persistence Time: 2.26e+003 hr
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