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N'-(2,2-Dimethyl-5-phenyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl)-N,N-diethyl-1,2-ethanediamine
CCN(CC)CCNc1c2c(c3c4c(c(nc3s2)c5ccccc5)COC(C4)(C)C)ncn1
InChI=1S/C26H31N5OS/c1-5-31(6-2)13-12-27-24-23-22(28-16-29-24)20-18-14-26(3,4)32-15-19(18)21(30-25(20)33-23)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,28,29)
OLZHAMWCDSDCPD-UHFFFAOYSA-N
CSID:1463347, http://www.chemspider.com/Chemical-Structure.1463347.html (accessed 14:45, Jul 7, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.73 (Adapted Stein & Brown method) Melting Pt (deg C): 262.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 0.2522 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -17.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4143 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3015 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5398 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7309 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1649 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): 6.56E-009 Pa (4.92E-011 mm Hg) Log Koa (Koawin est ): 21.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 457 Octanol/air (Koa) model: 4.22E+008 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 = 129.0786 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 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 : 4.261E+005 Log Koc: 5.630 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 = 2.542 (BCF = 348.5) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 2.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.446E+015 hours (2.269E+014 days) Half-Life from Model Lake : 5.941E+016 hours (2.475E+015 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.24e-008 1.99 1000 Water 3.85 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.85 3.89e+004 0 Persistence Time: 8.29e+003 hr
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