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Methyl 4-(4-thiomorpholinylmethyl)benzoate
O=C(OC)c1ccc(cc1)CN2CCSCC2
InChI=1S/C13H17NO2S/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
LEEYOAINGYHIQD-UHFFFAOYSA-N
CSID:8281737, http://www.chemspider.com/Chemical-Structure.8281737.html (accessed 03:29, Jul 9, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.98 (Adapted Stein & Brown method) Melting Pt (deg C): 118.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 4231 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4075.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.368E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5968 Biowin2 (Non-Linear Model) : 0.7852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5291 (weeks-months) Biowin4 (Primary Survey Model) : 3.4261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2798 Biowin6 (MITI Non-Linear Model): 0.1416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0156 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (Koawin est ): 10.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: 0.00566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: 0.312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.4501 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.093 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2244 Log Koc: 3.351 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec Kb Half-Life at pH 8: 191.198 days Kb Half-Life at pH 7: 5.235 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.876 (BCF = 7.518) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.8E+006 hours (3.25E+005 days) Half-Life from Model Lake : 8.509E+007 hours (3.546E+006 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.00112 2.19 1000 Water 22.2 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.091 8.1e+003 0 Persistence Time: 1.44e+003 hr
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