Try beta.chemspider
1'-Cyclohexyl-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
c1ccn2c(c1)nc3c(c2=O)CC4(C5N3CCCCC5)C(=O)NC(=O)N(C4=O)C6CCCCC6
InChI=1S/C25H29N5O4/c31-21-17-15-25(22(32)27-24(34)30(23(25)33)16-9-3-1-4-10-16)18-11-5-2-7-13-28(18)20(17)26-19-12-6-8-14-29(19)21/h6,8,12,14,16,18H,1-5,7,9-11,13,15H2,(H,27,32,34)
YTPAOGPHPBFITJ-UHFFFAOYSA-N
CSID:4071807, http://www.chemspider.com/Chemical-Structure.4071807.html (accessed 03:58, Jul 27, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 809.23 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-020 (Modified Grain method) Subcooled liquid VP: 1.82E-016 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): 41.8 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.559 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 : 3.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.195E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -18.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3478 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6537 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2908 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6762 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): 2.43E-014 Pa (1.82E-016 mm Hg) Log Koa (Koawin est ): 20.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+008 Octanol/air (Koa) model: 8.13E+007 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 = 206.2167 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 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 : 1.594E+005 Log Koc: 5.202 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 = 0.622 (BCF = 4.189) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.249E+017 hours (1.354E+016 days) Half-Life from Model Lake : 3.544E+018 hours (1.477E+017 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00034 1.1 1000 Water 31.4 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 2.37e+003 hr
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