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Methyl 4-(dodecylsulfonyl)-3-nitrobenzoate
CCCCCCCCCCCCS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)OC
InChI=1S/C20H31NO6S/c1-3-4-5-6-7-8-9-10-11-12-15-28(25,26)19-14-13-17(20(22)27-2)16-18(19)21(23)24/h13-14,16H,3-12,15H2,1-2H3
CQOYBLOMOPCRCN-UHFFFAOYSA-N
CSID:2107697, http://www.chemspider.com/Chemical-Structure.2107697.html (accessed 03:02, Jul 2, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.00 (Adapted Stein & Brown method) Melting Pt (deg C): 218.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-008 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): 0.01638 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.654E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -7.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5282 Biowin2 (Non-Linear Model) : 0.6344 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5543 (weeks-months) Biowin4 (Primary Survey Model) : 3.6408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2071 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3166 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 13.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 3.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2287 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.969E+004 Log Koc: 4.776 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.654E+001 L/mol-sec Kb Half-Life at pH 8: 4.137 hours Kb Half-Life at pH 7: 1.724 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.626 (BCF = 422.4) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 7.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+006 hours (6.929E+004 days) Half-Life from Model Lake : 1.814E+007 hours (7.559E+005 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.1 11.1 1000 Water 5.49 900 1000 Soil 50.5 1.8e+003 1000 Sediment 43.9 8.1e+003 0 Persistence Time: 2.43e+003 hr
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