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3-(1H-Indol-3-ylmethylene)-1,3-dihydro-2H-indol-2-one
c1ccc2c(c1)c(c[nH]2)C=C3c4ccccc4NC3=O
InChI=1S/C17H12N2O/c20-17-14(13-6-2-4-8-16(13)19-17)9-11-10-18-15-7-3-1-5-12(11)15/h1-10,18H,(H,19,20)
XCGXAWJRNVHWAI-UHFFFAOYSA-N
CSID:279510, http://www.chemspider.com/Chemical-Structure.279510.html (accessed 16:12, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.32 (Adapted Stein & Brown method) Melting Pt (deg C): 212.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-010 (Modified Grain method) Subcooled liquid VP: 2.86E-008 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): 42.69 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.335E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -12.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8338 Biowin2 (Non-Linear Model) : 0.8812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5697 (weeks-months) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1445 Biowin6 (MITI Non-Linear Model): 0.0477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6642 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): 3.81E-006 Pa (2.86E-008 mm Hg) Log Koa (Koawin est ): 15.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.787 Octanol/air (Koa) model: 1.74E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.3042 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.82E+004 Log Koc: 4.260 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 = 1.722 (BCF = 52.72) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 4.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.94E+011 hours (8.082E+009 days) Half-Life from Model Lake : 2.116E+012 hours (8.817E+010 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 1.64e-006 0.57 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.395 8.1e+003 0 Persistence Time: 1.8e+003 hr
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