Try beta.chemspider
- 1 of 2 defined stereocentres
(5R)-1'-Benzyl-3-phenyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
c1ccc(cc1)CN2C(=O)[C@@]3(Cc4ccccc4N5C3CN(CC5)c6ccccc6)C(=O)NC2=O
InChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1
BEXWSKNRHHXTRK-ITCMONMYSA-N
CSID:4535982, http://www.chemspider.com/Chemical-Structure.4535982.html (accessed 09:21, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 786.36 (Adapted Stein & Brown method) Melting Pt (deg C): 346.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-019 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 0.1795 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.711E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -18.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2418 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4156 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3864 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7026 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9972 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): 1.03E-013 Pa (7.71E-016 mm Hg) Log Koa (Koawin est ): 22.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E+007 Octanol/air (Koa) model: 1.69E+010 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 = 328.0716 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.474 Min 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 : 5.754E+005 Log Koc: 5.760 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 = 2.739 (BCF = 548.5) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.05E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+017 hours (5.018E+015 days) Half-Life from Model Lake : 1.314E+018 hours (5.475E+016 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 5.94e-005 0.782 1000 Water 3.62 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 5.13 3.89e+004 0 Persistence Time: 8.5e+003 hr
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