Try beta.chemspider
- 5 of 5 defined stereocentres
(1'R,2S,9R,9aR,12'S)-2-Isobutyl-12'-methyl-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)-trion e
O=C1c7ccccc7/N=C6\N1[C@H]5C(=O)N[C@]6(O[C@@]3(c4c(N2C(=O)[C@@H](N[C@H]23)CC(C)C)cccc4)C5)C
InChI=1S/C27H27N5O4/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(3,36-27)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20+,25+,26-,27+/m0/s1
SJNRYASCJOVKHZ-NEZQKNGOSA-N
CSID:8430289, http://www.chemspider.com/Chemical-Structure.8430289.html (accessed 16:47, Apr 30, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.27 (Adapted Stein & Brown method) Melting Pt (deg C): 328.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-018 (Modified Grain method) Subcooled liquid VP: 8.36E-015 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): 36.04 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1361.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.460E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -16.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5854 Biowin2 (Non-Linear Model) : 0.1711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5551 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7596 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): 1.11E-012 Pa (8.36E-015 mm Hg) Log Koa (Koawin est ): 16.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+006 Octanol/air (Koa) model: 8.89E+003 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 = 234.9770 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 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 : 1.504E+004 Log Koc: 4.177 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: 0.09 (estimated) Volatilization from Water: Henry LC: 8.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.552E+015 hours (6.469E+013 days) Half-Life from Model Lake : 1.694E+016 hours (7.057E+014 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 0.00206 1.09 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.5e+003 hr
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