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2-Propyn-1-yl 4-(4-morpholinylsulfonyl)benzoate
C#CCOC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2
InChI=1S/C14H15NO5S/c1-2-9-20-14(16)12-3-5-13(6-4-12)21(17,18)15-7-10-19-11-8-15/h1,3-6H,7-11H2
WHYVCTQNYROYDS-UHFFFAOYSA-N
CSID:1596923, http://www.chemspider.com/Chemical-Structure.1596923.html (accessed 04:03, May 10, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.60 (Adapted Stein & Brown method) Melting Pt (deg C): 179.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-008 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 916 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4258.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.835E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -9.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4271 Biowin2 (Non-Linear Model) : 0.3244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6471 (weeks-months) Biowin4 (Primary Survey Model) : 3.6207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2983 Biowin6 (MITI Non-Linear Model): 0.0989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0851 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 10.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.00557 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 0.308 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4482 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 176.7 Log Koc: 2.247 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.357E+001 L/mol-sec Kb Half-Life at pH 8: 5.734 hours Kb Half-Life at pH 7: 2.389 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.267 (BCF = 1.849) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.254E+007 hours (2.189E+006 days) Half-Life from Model Lake : 5.731E+008 hours (2.388E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000396 3.08 1000 Water 37.1 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
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