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2,6-Diisopropylphenyl decanoylsulfamate
O=S(=O)(Oc1c(cccc1C(C)C)C(C)C)NC(=O)CCCCCCCCC
InChI=1S/C22H37NO4S/c1-6-7-8-9-10-11-12-16-21(24)23-28(25,26)27-22-19(17(2)3)14-13-15-20(22)18(4)5/h13-15,17-18H,6-12,16H2,1-5H3,(H,23,24)
YUHPVYJKPAMCRN-UHFFFAOYSA-N
CSID:8334069, http://www.chemspider.com/Chemical-Structure.8334069.html (accessed 16:25, Jul 7, 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) = 7.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.65 (Adapted Stein & Brown method) Melting Pt (deg C): 235.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.001528 log Kow used: 7.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.016E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.29 (KowWin est) Log Kaw used: -5.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7694 Biowin2 (Non-Linear Model) : 0.5404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4382 (weeks-months) Biowin4 (Primary Survey Model) : 3.3859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1099 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1206 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 12.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 1.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9126 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.276E+005 Log Koc: 5.918 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 = 2.906 (BCF = 805.4) log Kow used: 7.29 (estimated) Volatilization from Water: Henry LC: 5.97E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+004 hours (829.1 days) Half-Life from Model Lake : 2.172E+005 hours (9052 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0552 4.68 1000 Water 1.96 900 1000 Soil 30.9 1.8e+003 1000 Sediment 67.1 8.1e+003 0 Persistence Time: 3.21e+003 hr
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