Try beta.chemspider
- 3 of 3 defined stereocentres
(1'S,3S,12'S)-3'H,15'H-Spiro[indole-3,13'-[2,10,16]triazatetracyclo[10.2.2.0~2,11~.0~4,9~]hexadeca[4,6,8,10]tetraene]-2,3',15'(1H)-trione
O=C2Nc1ccccc1[C@]25C[C@@H]4N/3C(=O)c6c(\N=C\3[C@H]5NC4=O)cccc6
InChI=1S/C20H14N4O3/c25-17-14-9-20(11-6-2-4-8-13(11)22-19(20)27)15(23-17)16-21-12-7-3-1-5-10(12)18(26)24(14)16/h1-8,14-15H,9H2,(H,22,27)(H,23,25)/t14-,15+,20-/m0/s1
RSCQCCZWYNEMPN-MDOVXXIYSA-N
CSID:9431892, http://www.chemspider.com/Chemical-Structure.9431892.html (accessed 02:29, Jul 4, 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.09 (Adapted Stein & Brown method) Melting Pt (deg C): 291.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 759.4 log Kow used: -0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 326.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.134E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.53 (KowWin est) Log Kaw used: -17.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0235 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0325 (months ) Biowin4 (Primary Survey Model) : 3.7936 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2039 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0063 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 16.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 1.99E+004 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 = 87.2136 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs 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 : 4185 Log Koc: 3.622 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 = 0.500 (BCF = 3.162) log Kow used: -0.53 (estimated) Volatilization from Water: Henry LC: 8.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+016 hours (5.189E+014 days) Half-Life from Model Lake : 1.359E+017 hours (5.661E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.66e-006 2.94 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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