Try beta.chemspider
- 1 of 1 defined stereocentres
3-{(8S)-8-[(Dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl}-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c5ccccc5n6c4C[C@H](CC6)CN(C)C
InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
FXGHOAZJQNLNFD-KRWDZBQOSA-N
CSID:113324, http://www.chemspider.com/Chemical-Structure.113324.html (accessed 15:14, Apr 23, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.83 (Adapted Stein & Brown method) Melting Pt (deg C): 335.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-019 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 0.001627 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0451 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 : 8.82E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.437E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -17.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3815 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8694 (months ) Biowin4 (Primary Survey Model) : 2.8383 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5982 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6327 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): 4.23E-013 Pa (3.17E-015 mm Hg) Log Koa (Koawin est ): 23.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+006 Octanol/air (Koa) model: 3.11E+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 = 305.6454 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.196 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 2.33E+007 Log Koc: 7.367 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 = 3.660 (BCF = 4572) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 8.82E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.412E+016 hours (5.884E+014 days) Half-Life from Model Lake : 1.541E+017 hours (6.419E+015 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.000205 0.475 1000 Water 3.46 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 4.54e+003 hr
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