Try beta.chemspider
4-{[5-Methyl-2-(1H-tetrazol-1-yl)phenyl]sulfonyl}morpholine
Cc1ccc(c(c1)S(=O)(=O)N2CCOCC2)n3cnnn3
InChI=1S/C12H15N5O3S/c1-10-2-3-11(17-9-13-14-15-17)12(8-10)21(18,19)16-4-6-20-7-5-16/h2-3,8-9H,4-7H2,1H3
UZFHBNXXAPGYCI-UHFFFAOYSA-N
CSID:740900, http://www.chemspider.com/Chemical-Structure.740900.html (accessed 07:39, May 11, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.75 (Adapted Stein & Brown method) Melting Pt (deg C): 194.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-009 (Modified Grain method) Subcooled liquid VP: 2.51E-007 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): 1735 log Kow used: -0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8893e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.665E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (KowWin est) Log Kaw used: -12.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3076 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4320 (weeks-months) Biowin4 (Primary Survey Model) : 3.3232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0534 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6547 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): 3.35E-005 Pa (2.51E-007 mm Hg) Log Koa (Koawin est ): 11.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0896 Octanol/air (Koa) model: 0.238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.764 Mackay model : 0.878 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9428 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3753 Log Koc: 3.574 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 = 0.500 (BCF = 3.162) log Kow used: -0.60 (estimated) Volatilization from Water: Henry LC: 6.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+011 hours (6.757E+009 days) Half-Life from Model Lake : 1.769E+012 hours (7.371E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.96e-007 3.38 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight