Try beta.chemspider
methyl 2-[4-(2-morpholinoethylcarbamothioylamino)phenyl]acetate
COC(=O)Cc1ccc(cc1)NC(=S)NCCN2CCOCC2
InChI=1S/C16H23N3O3S/c1-21-15(20)12-13-2-4-14(5-3-13)18-16(23)17-6-7-19-8-10-22-11-9-19/h2-5H,6-12H2,1H3,(H2,17,18,23)
BWVXDSMPCZJUHI-UHFFFAOYSA-N
CSID:820497, http://www.chemspider.com/Chemical-Structure.820497.html (accessed 23:44, Jul 6, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.19 (Adapted Stein & Brown method) Melting Pt (deg C): 188.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 1.51e+004 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1216.8 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 : 2.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -13.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4733 Biowin2 (Non-Linear Model) : 0.4782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2012 (months ) Biowin4 (Primary Survey Model) : 3.4290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2506 Biowin6 (MITI Non-Linear Model): 0.0660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9032 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): 7.27E-005 Pa (5.45E-007 mm Hg) Log Koa (Koawin est ): 13.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0413 Octanol/air (Koa) model: 17.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.599 Mackay model : 0.768 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.6889 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.556 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.21 Log Koc: 1.615 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 2.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.738E+011 hours (1.974E+010 days) Half-Life from Model Lake : 5.169E+012 hours (2.154E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 7.57e-008 0.952 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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