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N-{4-[1-Hydroxy-4-(3-nonanylamino)butyl]phenyl}methanesulfonamide
CCCCCCC(CC)NCCCC(c1ccc(cc1)NS(=O)(=O)C)O
InChI=1S/C20H36N2O3S/c1-4-6-7-8-10-18(5-2)21-16-9-11-20(23)17-12-14-19(15-13-17)22-26(3,24)25/h12-15,18,20-23H,4-11,16H2,1-3H3
GTEPJSSVECVTIQ-UHFFFAOYSA-N
CSID:2291421, http://www.chemspider.com/Chemical-Structure.2291421.html (accessed 13:00, May 4, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.25 (Adapted Stein & Brown method) Melting Pt (deg C): 212.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-012 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 5.352 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9854 Biowin2 (Non-Linear Model) : 0.8347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8320 (weeks ) Biowin4 (Primary Survey Model) : 3.7347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1809 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3091 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): 2.45E-008 Pa (1.84E-010 mm Hg) Log Koa (Koawin est ): 15.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 828 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 = 172.9761 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 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 : 5582 Log Koc: 3.747 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 = 1.131 (BCF = 13.52) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.784E+009 hours (1.993E+008 days) Half-Life from Model Lake : 5.219E+010 hours (2.175E+009 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0221 1.48 1000 Water 15.9 360 1000 Soil 77.8 720 1000 Sediment 6.34 3.24e+003 0 Persistence Time: 750 hr
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