Try beta.chemspider
- Double-bond stereo
(2E)-2-(Aminomethylene)-1-indanone
c1ccc2c(c1)C/C(=C\N)/C2=O
InChI=1S/C10H9NO/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5,11H2/b8-6+
HJOUSWJOPKLCGA-SOFGYWHQSA-N
CSID:2300984, http://www.chemspider.com/Chemical-Structure.2300984.html (accessed 20:05, Jul 6, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.43 (Adapted Stein & Brown method) Melting Pt (deg C): 83.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000623 (Modified Grain method) Subcooled liquid VP: 0.00224 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): 5.599e+004 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.331E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -7.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.8789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7745 (weeks ) Biowin4 (Primary Survey Model) : 3.5706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3729 Biowin6 (MITI Non-Linear Model): 0.2430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0445 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): 0.299 Pa (0.00224 mm Hg) Log Koa (Koawin est ): 8.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-005 Octanol/air (Koa) model: 0.000183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000363 Mackay model : 0.000803 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2635 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 223.5 Log Koc: 2.349 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 = -0.549 (BCF = 0.2824) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 6.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+006 hours (4.817E+004 days) Half-Life from Model Lake : 1.261E+007 hours (5.255E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0135 4.68 1000 Water 31.9 360 1000 Soil 68 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 621 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight