Try beta.chemspider
- Double-bond stereo
2-{(E)-[4-(Dimethylamino)benzylidene]amino}-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1ccc(cc1)NC(=O)c2c3c(sc2/N=C/c4ccc(cc4)N(C)C)CCCC3
InChI=1S/C25H27N3OS/c1-17-8-12-19(13-9-17)27-24(29)23-21-6-4-5-7-22(21)30-25(23)26-16-18-10-14-20(15-11-18)28(2)3/h8-16H,4-7H2,1-3H3,(H,27,29)/b26-16+
HFLWRLNBDPHIRG-WGOQTCKBSA-N
CSID:21377641, http://www.chemspider.com/Chemical-Structure.21377641.html (accessed 04:35, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.64 (Adapted Stein & Brown method) Melting Pt (deg C): 257.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method) Subcooled liquid VP: 9.58E-011 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): 0.00787 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00054041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.948E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -11.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7177 Biowin2 (Non-Linear Model) : 0.3271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7428 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9571 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4620 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5515 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): 1.28E-008 Pa (9.58E-011 mm Hg) Log Koa (Koawin est ): 17.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 235 Octanol/air (Koa) model: 7.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7293 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.295E+006 Log Koc: 6.112 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 = 4.242 (BCF = 1.745e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 2.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.952E+009 hours (2.48E+008 days) Half-Life from Model Lake : 6.493E+010 hours (2.706E+009 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.00201 1.22 1000 Water 0.937 4.32e+003 1000 Soil 51.5 8.64e+003 1000 Sediment 47.6 3.89e+004 0 Persistence Time: 1.22e+004 hr
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