Try beta.chemspider
3-(5-Oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile
c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)CCC#N)CNC4=O
InChI=1S/C23H16N4O/c24-10-5-11-27-17-9-4-2-7-14(17)18-15-12-25-23(28)20(15)19-13-6-1-3-8-16(13)26-21(19)22(18)27/h1-4,6-9,26H,5,11-12H2,(H,25,28)
OYIIOLJNSPALSW-UHFFFAOYSA-N
CSID:3583, http://www.chemspider.com/Chemical-Structure.3583.html (accessed 07:44, Jun 17, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.35 (Adapted Stein & Brown method) Melting Pt (deg C): 281.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-015 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 0.1203 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.447E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -17.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.7388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 3.0658 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3073 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8033 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): 5.61E-010 Pa (4.21E-012 mm Hg) Log Koa (Koawin est ): 21.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+003 Octanol/air (Koa) model: 4.07E+008 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 = 209.2114 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 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 : 1.021E+005 Log Koc: 5.009 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 = 2.230 (BCF = 169.7) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 9.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.203E+016 hours (5.013E+014 days) Half-Life from Model Lake : 1.312E+017 hours (5.469E+015 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 1.87e-007 1.23 1000 Water 8.75 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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