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N,N-Diallyl-2-methoxy-4-(methylsulfanyl)benzamide
COc1cc(ccc1C(=O)N(CC=C)CC=C)SC
InChI=1S/C15H19NO2S/c1-5-9-16(10-6-2)15(17)13-8-7-12(19-4)11-14(13)18-3/h5-8,11H,1-2,9-10H2,3-4H3
VEBJCSQGBUEBRL-UHFFFAOYSA-N
CSID:736156, http://www.chemspider.com/Chemical-Structure.736156.html (accessed 23:58, Jun 15, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.22 (Adapted Stein & Brown method) Melting Pt (deg C): 136.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-006 (Modified Grain method) Subcooled liquid VP: 1.43E-005 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): 37.23 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.059E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -8.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9576 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months) Biowin4 (Primary Survey Model) : 3.7301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3702 Biowin6 (MITI Non-Linear Model): 0.1366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3884 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 11.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 0.238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5297 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2563 Log Koc: 3.409 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 = 1.688 (BCF = 48.79) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 3.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.076E+007 hours (1.282E+006 days) Half-Life from Model Lake : 3.356E+008 hours (1.398E+007 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.000255 1.14 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.357 8.1e+003 0 Persistence Time: 1.79e+003 hr
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