Try beta.chemspider
- 1 of 2 defined stereocentres
2-[(11aS)-5-Methyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]-N-[2-(4-morpholinyl)ethyl]benzamide
CC1c2c(c3ccccc3[nH]2)C[C@@H]4N1C(=O)N(C4=O)c5ccccc5C(=O)NCCN6CCOCC6
InChI=1S/C27H29N5O4/c1-17-24-20(18-6-2-4-8-21(18)29-24)16-23-26(34)32(27(35)31(17)23)22-9-5-3-7-19(22)25(33)28-10-11-30-12-14-36-15-13-30/h2-9,17,23,29H,10-16H2,1H3,(H,28,33)/t17?,23-/m0/s1
ZUBLKRJNTDZBPV-VXLWULRPSA-N
CSID:17470433, http://www.chemspider.com/Chemical-Structure.17470433.html (accessed 20:44, Jun 5, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 785.43 (Adapted Stein & Brown method) Melting Pt (deg C): 345.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-019 (Modified Grain method) Subcooled liquid VP: 8.17E-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): 167.6 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.852E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -22.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2276 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7292 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5042 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3842 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): 1.09E-013 Pa (8.17E-016 mm Hg) Log Koa (Koawin est ): 23.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+007 Octanol/air (Koa) model: 6.56E+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 = 390.4919 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.722 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 : 1.701E+004 Log Koc: 4.231 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: 0.83 (estimated) Volatilization from Water: Henry LC: 6.19E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+021 hours (8.702E+019 days) Half-Life from Model Lake : 2.278E+022 hours (9.493E+020 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.74e-008 0.657 1000 Water 49.1 4.32e+003 1000 Soil 50.8 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.64e+003 hr
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