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N'-[7-(2-Methyl-2-propanyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide
CC(C)(C)C1CCc2c(sc3c2c(=O)n(c(n3)NNC(=O)c4ccccc4)c5ccccc5)C1
InChI=1S/C27H28N4O2S/c1-27(2,3)18-14-15-20-21(16-18)34-24-22(20)25(33)31(19-12-8-5-9-13-19)26(28-24)30-29-23(32)17-10-6-4-7-11-17/h4-13,18H,14-16H2,1-3H3,(H,28,30)(H,29,32)
KRXQDXAEVLYQSK-UHFFFAOYSA-N
CSID:3013043, http://www.chemspider.com/Chemical-Structure.3013043.html (accessed 17:34, May 22, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.10 (Adapted Stein & Brown method) Melting Pt (deg C): 301.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-016 (Modified Grain method) Subcooled liquid VP: 3.07E-013 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): 0.002268 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.882E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -11.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8049 Biowin2 (Non-Linear Model) : 0.7035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9325 (months ) Biowin4 (Primary Survey Model) : 3.2276 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7176 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1433 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): 4.09E-011 Pa (3.07E-013 mm Hg) Log Koa (Koawin est ): 17.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+004 Octanol/air (Koa) model: 1.42E+005 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 = 205.3516 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 1.23E+006 Log Koc: 6.090 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 = 4.416 (BCF = 2.607e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 1.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.88E+009 hours (2.867E+008 days) Half-Life from Model Lake : 7.506E+010 hours (3.127E+009 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.0095 0.93 1000 Water 1.79 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.46e+003 hr
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