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2-Amino-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1cccc(c1)NC(=O)c2c3c(sc2N)CCCC3
InChI=1S/C16H18N2OS/c1-10-5-4-6-11(9-10)18-16(19)14-12-7-2-3-8-13(12)20-15(14)17/h4-6,9H,2-3,7-8,17H2,1H3,(H,18,19)
REZVJXLAYIAXCQ-UHFFFAOYSA-N
CSID:1135984, http://www.chemspider.com/Chemical-Structure.1135984.html (accessed 04:44, May 8, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.19 (Adapted Stein & Brown method) Melting Pt (deg C): 208.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-010 (Modified Grain method) Subcooled liquid VP: 4.58E-008 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): 2.499 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.826E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7516 Biowin2 (Non-Linear Model) : 0.8111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1526 (months ) Biowin4 (Primary Survey Model) : 3.3260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1685 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2467 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): 6.11E-006 Pa (4.58E-008 mm Hg) Log Koa (Koawin est ): 15.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.491 Octanol/air (Koa) model: 630 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.2597 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5975 Log Koc: 3.776 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 = 2.699 (BCF = 500.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.044E+009 hours (1.685E+008 days) Half-Life from Model Lake : 4.412E+010 hours (1.838E+009 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 3.02e-005 1.25 1000 Water 7.87 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 3.05e+003 hr
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