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4-(Allyloxy)-N-(2-thienylmethyl)benzamide
C=CCOc1ccc(cc1)C(=O)NCc2cccs2
InChI=1S/C15H15NO2S/c1-2-9-18-13-7-5-12(6-8-13)15(17)16-11-14-4-3-10-19-14/h2-8,10H,1,9,11H2,(H,16,17)
MOYPZZLIXOUUQR-UHFFFAOYSA-N
CSID:4126703, http://www.chemspider.com/Chemical-Structure.4126703.html (accessed 00:36, Apr 30, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.81 (Adapted Stein & Brown method) Melting Pt (deg C): 185.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method) Subcooled liquid VP: 7.84E-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): 13.13 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.547E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -9.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9595 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4828 (weeks-months) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2906 Biowin6 (MITI Non-Linear Model): 0.1272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4237 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): 0.000105 Pa (7.84E-007 mm Hg) Log Koa (Koawin est ): 12.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.697 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.6103 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3952 Log Koc: 3.597 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 = 2.117 (BCF = 131) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.831E+007 hours (2.43E+006 days) Half-Life from Model Lake : 6.361E+008 hours (2.651E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.000293 2.68 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.85e+003 hr
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