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1-Propadienyl-1H-indole
C(=C)=C\n2c1ccccc1cc2
InChI=1S/C11H9N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h3-9H,1H2
DYGQCVHHKHFTAE-UHFFFAOYSA-N
CSID:9291416, http://www.chemspider.com/Chemical-Structure.9291416.html (accessed 12:40, Jun 10, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.03 (Adapted Stein & Brown method) Melting Pt (deg C): 53.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00517 (Modified Grain method) Subcooled liquid VP: 0.00944 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): 101 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -3.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6737 Biowin2 (Non-Linear Model) : 0.6910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8562 (weeks ) Biowin4 (Primary Survey Model) : 3.6238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3183 Biowin6 (MITI Non-Linear Model): 0.2408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0429 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): 1.26 Pa (0.00944 mm Hg) Log Koa (Koawin est ): 6.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-006 Octanol/air (Koa) model: 1.17E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.61E-005 Mackay model : 0.000191 Octanol/air (Koa) model: 9.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.0000 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.180000 E-17 cm3/molecule-sec Half-Life = 6.367 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2470 Log Koc: 3.393 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 = 1.872 (BCF = 74.49) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 66.4 hours (2.766 days) Half-Life from Model Lake : 828.8 hours (34.53 days) Removal In Wastewater Treatment: Total removal: 10.41 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.68 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.148 1.38 1000 Water 24.3 360 1000 Soil 74.7 720 1000 Sediment 0.783 3.24e+003 0 Persistence Time: 456 hr
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