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N-Heptyl-1-phenylmethanesulfonamide
CCCCCCCNS(=O)(=O)Cc1ccccc1
InChI=1S/C14H23NO2S/c1-2-3-4-5-9-12-15-18(16,17)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3
RBRWOXSLOPJMQF-UHFFFAOYSA-N
CSID:2367412, http://www.chemspider.com/Chemical-Structure.2367412.html (accessed 04:54, Apr 26, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.22 (Adapted Stein & Brown method) Melting Pt (deg C): 133.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-005 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): 6.445 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.515E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -4.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8558 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9242 (weeks ) Biowin4 (Primary Survey Model) : 3.7330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1930 Biowin6 (MITI Non-Linear Model): 0.1016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3284 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 8.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 3.29E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.00262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7826 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.559E+004 Log Koc: 4.193 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 = 2.416 (BCF = 260.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 470.4 hours (19.6 days) Half-Life from Model Lake : 5270 hours (219.6 days) Removal In Wastewater Treatment: Total removal: 32.46 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.05 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.739 8.62 1000 Water 23.2 360 1000 Soil 72.7 720 1000 Sediment 3.3 3.24e+003 0 Persistence Time: 486 hr
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