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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-thiophenecarboxamide
Cc1ccc(s1)C(=O)Nc2ccc3c(c2)OCCO3
InChI=1S/C14H13NO3S/c1-9-2-5-13(19-9)14(16)15-10-3-4-11-12(8-10)18-7-6-17-11/h2-5,8H,6-7H2,1H3,(H,15,16)
HFUQMFCVKFSUHA-UHFFFAOYSA-N
CSID:4181927, http://www.chemspider.com/Chemical-Structure.4181927.html (accessed 09:05, Apr 24, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.47 (Adapted Stein & Brown method) Melting Pt (deg C): 189.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-009 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 979.2 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24146 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 : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.352E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1866 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4443 (weeks-months) Biowin4 (Primary Survey Model) : 3.5679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1385 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2695 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): 6.37E-005 Pa (4.78E-007 mm Hg) Log Koa (Koawin est ): 10.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0471 Octanol/air (Koa) model: 0.0109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.63 Mackay model : 0.79 Octanol/air (Koa) model: 0.466 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.0088 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.733 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.59 Log Koc: 1.456 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 = 0.419 (BCF = 2.622) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.268E+007 hours (2.611E+006 days) Half-Life from Model Lake : 6.837E+008 hours (2.849E+007 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000598 0.835 1000 Water 33.9 900 1000 Soil 66 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.16e+003 hr
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