Try beta.chemspider
1'-Benzyl-13-methyl-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
Cc1cccn2c1nc3c(c2=O)CC4(C5N3CCCCC5)C(=O)NC(=O)N(C4=O)Cc6ccccc6
InChI=1S/C27H27N5O4/c1-17-9-8-14-31-21(17)28-22-19(23(31)33)15-27(20-12-6-3-7-13-30(20)22)24(34)29-26(36)32(25(27)35)16-18-10-4-2-5-11-18/h2,4-5,8-11,14,20H,3,6-7,12-13,15-16H2,1H3,(H,29,34,36)
DOCFZSCSWDVYBE-UHFFFAOYSA-N
CSID:4074214, http://www.chemspider.com/Chemical-Structure.4074214.html (accessed 14:21, Apr 26, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 840.81 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-021 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 31.15 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8815 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 : 2.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.886E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -19.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4654 Biowin2 (Non-Linear Model) : 0.0342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6271 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4878 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3880 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): 3.29E-015 Pa (2.47E-017 mm Hg) Log Koa (Koawin est ): 21.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+008 Octanol/air (Koa) model: 1.11E+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 = 224.7283 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec Half-Life = 0.156 Days (at 7E11 mol/cm3) Half-Life = 3.734 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 : 2.374E+006 Log Koc: 6.376 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 = 0.611 (BCF = 4.082) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.778E+018 hours (1.991E+017 days) Half-Life from Model Lake : 5.213E+019 hours (2.172E+018 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.000178 0.875 1000 Water 31.9 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.0957 3.89e+004 0 Persistence Time: 2.34e+003 hr
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