Try beta.chemspider
9-(3-Chlorophenyl)-10-[(3-methoxypropyl)amino]-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one
Cc1c2c(c3c4c(c(=O)n(c(n4)NCCCOC)c5cccc(c5)Cl)sc3n1)CC(OC2)(C)C
InChI=1S/C25H27ClN4O3S/c1-14-18-13-33-25(2,3)12-17(18)19-20-21(34-22(19)28-14)23(31)30(16-8-5-7-15(26)11-16)24(29-20)27-9-6-10-32-4/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H,27,29)
GCMINYNBWBENMI-UHFFFAOYSA-N
CSID:4075348, http://www.chemspider.com/Chemical-Structure.4075348.html (accessed 14:57, May 17, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.53 (Adapted Stein & Brown method) Melting Pt (deg C): 284.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-015 (Modified Grain method) Subcooled liquid VP: 2.89E-012 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): 0.1059 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -18.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2316 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4564 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8579 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4567 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0262 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): 3.85E-010 Pa (2.89E-012 mm Hg) Log Koa (Koawin est ): 23.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+003 Octanol/air (Koa) model: 3.37E+010 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 = 188.0208 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 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 : 2.542E+004 Log Koc: 4.405 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 = 2.759 (BCF = 574) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 5.51E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+017 hours (9.89E+015 days) Half-Life from Model Lake : 2.589E+018 hours (1.079E+017 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 5.54e-009 1.37 1000 Water 3.59 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 5.33 3.89e+004 0 Persistence Time: 8.57e+003 hr
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