Try beta.chemspider
1-(3-Methylphenyl)-4-oxo-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydro-3-pyridazinecarboxamide
Cc1cccc(c1)n2ccc(=O)c(n2)C(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCC5CCCO5
InChI=1S/C26H28N4O4S/c1-16-6-4-7-17(14-16)30-12-11-20(31)23(29-30)25(33)28-26-22(19-9-2-3-10-21(19)35-26)24(32)27-15-18-8-5-13-34-18/h4,6-7,11-12,14,18H,2-3,5,8-10,13,15H2,1H3,(H,27,32)(H,28,33)
FYQBUUNXWUBBSY-UHFFFAOYSA-N
CSID:12248577, http://www.chemspider.com/Chemical-Structure.12248577.html (accessed 01:26, Jul 27, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.63 (Adapted Stein & Brown method) Melting Pt (deg C): 332.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-018 (Modified Grain method) Subcooled liquid VP: 5.28E-015 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): 0.05138 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.220E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -17.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7568 Biowin2 (Non-Linear Model) : 0.3198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7465 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2451 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6276 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): 7.04E-013 Pa (5.28E-015 mm Hg) Log Koa (Koawin est ): 22.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+006 Octanol/air (Koa) model: 9.2E+009 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 = 265.2376 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.035 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.286E+004 Log Koc: 4.109 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 = 3.079 (BCF = 1200) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.452E+016 hours (1.022E+015 days) Half-Life from Model Lake : 2.675E+017 hours (1.114E+016 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 3.66e-005 0.962 1000 Water 3.06 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 9.23e+003 hr
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