Try beta.chemspider
2,2-Dimethyl-5-phenyl-N-(2-phenylethyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCc5ccccc5)c6ccccc6)CO1)C
InChI=1S/C28H26N4OS/c1-28(2)15-20-21(16-33-28)23(19-11-7-4-8-12-19)32-27-22(20)24-25(34-27)26(31-17-30-24)29-14-13-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3,(H,29,30,31)
HSFXCGVTPOJFNX-UHFFFAOYSA-N
CSID:1461547, http://www.chemspider.com/Chemical-Structure.1461547.html (accessed 08:10, Jul 9, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.19 (Adapted Stein & Brown method) Melting Pt (deg C): 274.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 9.94E-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): 0.00116 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.315E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -15.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0287 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4924 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8246 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3896 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): 1.33E-009 Pa (9.94E-012 mm Hg) Log Koa (Koawin est ): 20.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+003 Octanol/air (Koa) model: 1.51E+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 = 40.6815 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.155 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 : 2.059E+006 Log Koc: 6.314 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 = 3.712 (BCF = 5155) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 2.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.938E+013 hours (2.474E+012 days) Half-Life from Model Lake : 6.477E+014 hours (2.699E+013 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 4.18e-006 6.31 1000 Water 1.57 4.32e+003 1000 Soil 65.6 8.64e+003 1000 Sediment 32.8 3.89e+004 0 Persistence Time: 1.2e+004 hr
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