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N-[4-(Adamantan-1-yl)phenyl]methanesulfonamide
CS(=O)(=O)Nc1ccc(cc1)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H23NO2S/c1-21(19,20)18-16-4-2-15(3-5-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2-5,12-14,18H,6-11H2,1H3
WFRBIVSKHGXLNM-UHFFFAOYSA-N
CSID:2388870, http://www.chemspider.com/Chemical-Structure.2388870.html (accessed 22:17, Jun 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.53 (Adapted Stein & Brown method) Melting Pt (deg C): 167.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 3.48E-006 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): 0.9038 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.292E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -4.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4182 Biowin2 (Non-Linear Model) : 0.0451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3121 (weeks-months) Biowin4 (Primary Survey Model) : 3.2536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0601 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5612 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): 0.000464 Pa (3.48E-006 mm Hg) Log Koa (Koawin est ): 9.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00647 Octanol/air (Koa) model: 0.000269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.341 Octanol/air (Koa) model: 0.021 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5446 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.66E+004 Log Koc: 4.220 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 = 2.998 (BCF = 995.1) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 1.41E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 727.5 hours (30.31 days) Half-Life from Model Lake : 8083 hours (336.8 days) Removal In Wastewater Treatment: Total removal: 70.38 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.73 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.12 3.59 1000 Water 13.1 900 1000 Soil 67.6 1.8e+003 1000 Sediment 19.3 8.1e+003 0 Persistence Time: 1.33e+003 hr
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