- 5 of 5 defined stereocentres
(1'R,2S,9S,9aS,12'R)-2,12'-Dimethyl-1,9a-dihydro-3'H,16'H-spiro[imidazo[1,2-a]indole-9,14'-[13]oxa[2,10,17]triazatetracyclo[10.3.2.0~2,11~.0~4,9~]heptadeca[4,6,8,10]tetraene]-3,3',16'(2H)-trione
O=C7N6c1ccccc1[C@]5(O[C@]3(NC(=O)[C@H](N/2C(=O)c4c(\N=C\23)cccc4)C5)C)[C@H]6N[C@H]7C
InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1
POEYRUBMWIOMTB-QPPKQEJQSA-N
CSID:8179095, http://www.chemspider.com/Chemical-Structure.8179095.html (accessed 09:41, Sep 22, 2023)
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) = -1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.46 (Adapted Stein & Brown method) Melting Pt (deg C): 315.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-017 (Modified Grain method) Subcooled liquid VP: 4.71E-014 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): 1045 log Kow used: -1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.31 (KowWin est) Log Kaw used: -16.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6055 Biowin2 (Non-Linear Model) : 0.2728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6481 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0663 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5402 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): 6.28E-012 Pa (4.71E-014 mm Hg) Log Koa (Koawin est ): 15.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+005 Octanol/air (Koa) model: 828 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 = 226.3144 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 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 : 2730 Log Koc: 3.436 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: -1.31 (estimated) Volatilization from Water: Henry LC: 3.55E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.473E+015 hours (1.447E+014 days) Half-Life from Model Lake : 3.789E+016 hours (1.579E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000151 1.13 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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