Try beta.chemspider
3-(13-Methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile
Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6
InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
VWVYILCFSYNJHF-UHFFFAOYSA-N
CSID:3381, http://www.chemspider.com/Chemical-Structure.3381.html (accessed 02:36, Apr 24, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.20 (Adapted Stein & Brown method) Melting Pt (deg C): 279.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-015 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 0.03367 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.331E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -16.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6740 Biowin2 (Non-Linear Model) : 0.6282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7167 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2758 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6799 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): 7.67E-010 Pa (5.75E-012 mm Hg) Log Koa (Koawin est ): 20.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+003 Octanol/air (Koa) model: 7.08E+007 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 = 210.4762 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 1.295E+005 Log Koc: 5.112 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 = 2.651 (BCF = 447.8) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.995E+014 hours (2.498E+013 days) Half-Life from Model Lake : 6.54E+015 hours (2.725E+014 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 9.46e-007 1.22 1000 Water 3.72 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.92 3.89e+004 0 Persistence Time: 8.42e+003 hr
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