1'-(2-Phenylethyl)-1,2,3,4,5,5a-hexahydro-2'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(1'H,3'H)-tetrone
c1ccc(cc1)CCN2C(=O)C3(Cc4c(nc5ccccn5c4=O)N6C3CCCCC6)C(=O)NC2=O
InChI=1S/C27H27N5O4/c33-23-19-17-27(24(34)29-26(36)32(25(27)35)16-13-18-9-3-1-4-10-18)20-11-5-2-7-14-30(20)22(19)28-21-12-6-8-15-31(21)23/h1,3-4,6,8-10,12,15,20H,2,5,7,11,13-14,16-17H2,(H,29,34,36)
CLZFNFFFJBOKQT-UHFFFAOYSA-N
CSID:4070342, http://www.chemspider.com/Chemical-Structure.4070342.html (accessed 14:58, Mar 28, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 841.81 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-021 (Modified Grain method) Subcooled liquid VP: 2.32E-017 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): 34.79 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.301E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -20.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5201 Biowin2 (Non-Linear Model) : 0.0593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5522 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4326 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4704 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): 3.09E-015 Pa (2.32E-017 mm Hg) Log Koa (Koawin est ): 21.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+008 Octanol/air (Koa) model: 1.17E+009 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 = 197.8219 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec Half-Life = 0.394 Days (at 7E11 mol/cm3) Half-Life = 9.452 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 : 2.649E+006 Log Koc: 6.423 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 = 0.568 (BCF = 3.695) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.29E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.634E+018 hours (2.347E+017 days) Half-Life from Model Lake : 6.146E+019 hours (2.561E+018 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.000167 1.14 1000 Water 33.3 4.32e+003 1000 Soil 66.6 8.64e+003 1000 Sediment 0.0962 3.89e+004 0 Persistence Time: 2.27e+003 hr
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