Try beta.chemspider
9,10-Dimethyl-5-(4-methyl-1-piperidinyl)-8H-thieno[2',3':4,5]pyrimido[2,1-a]phthalazin-8-one
Cc1c(sc2c1c(=O)n3c(n2)c4ccccc4c(n3)N5CCC(CC5)C)C
InChI=1S/C21H22N4OS/c1-12-8-10-24(11-9-12)19-16-7-5-4-6-15(16)18-22-20-17(13(2)14(3)27-20)21(26)25(18)23-19/h4-7,12H,8-11H2,1-3H3
ZMSKWKBIDNNSJK-UHFFFAOYSA-N
CSID:896964, http://www.chemspider.com/Chemical-Structure.896964.html (accessed 10:17, May 4, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.13 (Adapted Stein & Brown method) Melting Pt (deg C): 230.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-011 (Modified Grain method) Subcooled liquid VP: 2.77E-009 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): 0.3259 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -10.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5674 Biowin2 (Non-Linear Model) : 0.0858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3627 (weeks-months) Biowin4 (Primary Survey Model) : 3.3017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2884 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2250 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): 3.69E-007 Pa (2.77E-009 mm Hg) Log Koa (Koawin est ): 14.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12 Octanol/air (Koa) model: 212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.5569 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+006 Log Koc: 6.073 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 = 3.002 (BCF = 1004) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.224E+008 hours (2.593E+007 days) Half-Life from Model Lake : 6.79E+009 hours (2.829E+008 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00486 0.885 1000 Water 9.63 900 1000 Soil 75.8 1.8e+003 1000 Sediment 14.5 8.1e+003 0 Persistence Time: 1.94e+003 hr
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