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8'-(4-Methylphenyl)-9'-oxo-2'-(1-piperidinyl)-6',8',9',10'-tetrahydro-4'H-spiro[cyclohexane-1,5'-pyrimido[4,5,6-ij]pyrrolo[2,3-c][2,7]naphthyridine]-1'-carbonitrile
Cc1ccc(cc1)N2c3c(c4c(c(nc5c4c(n3)NC6(N5)CCCCC6)N7CCCCC7)C#N)CC2=O
InChI=1S/C29H31N7O/c1-18-8-10-19(11-9-18)36-22(37)16-20-23-21(17-30)27(35-14-6-3-7-15-35)31-25-24(23)26(32-28(20)36)34-29(33-25)12-4-2-5-13-29/h8-11H,2-7,12-16H2,1H3,(H,31,33)(H,32,34)
PKHFEPMVGLPWBV-UHFFFAOYSA-N
CSID:4389947, http://www.chemspider.com/Chemical-Structure.4389947.html (accessed 02:15, May 3, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 782.55 (Adapted Stein & Brown method) Melting Pt (deg C): 344.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-019 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 0.04555 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 950.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.194E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8490 Biowin2 (Non-Linear Model) : 0.7457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4544 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2507 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0372 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): 1.31E-013 Pa (9.79E-016 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.4824 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.805 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.215500 E-17 cm3/molecule-sec Half-Life = 5.318 Days (at 7E11 mol/cm3) 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 : 7.01E+006 Log Koc: 6.846 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 = 2.882 (BCF = 761.5) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.19E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.073E+014 hours (1.697E+013 days) Half-Life from Model Lake : 4.443E+015 hours (1.851E+014 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0068 1.59 1000 Water 4.32 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 9.42 3.89e+004 0 Persistence Time: 6.53e+003 hr
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