Try beta.chemspider
- Double-bond stereo
(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
c1ccc2c(c1)C(=O)/C(=C\3/C(=O)c4ccccc4N3)/N2
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+
COHYTHOBJLSHDF-BUHFOSPRSA-N
CSID:4477009, http://www.chemspider.com/Chemical-Structure.4477009.html (accessed 07:12, May 13, 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) = 3.11 Log Kow (Exper. database match) = 3.72 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.36 (Adapted Stein & Brown method) Melting Pt (deg C): 190.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-011 (Modified Grain method) MP (exp database): 390 dec deg C Subcooled liquid VP: 4.06E-007 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): 13.44 log Kow used: 3.72 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.034E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (exp database) Log Kaw used: -11.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1688 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3047 (weeks-months) Biowin4 (Primary Survey Model) : 3.2081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0823 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2668 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): 5.41E-005 Pa (4.06E-007 mm Hg) Log Koa (Koawin est ): 15.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0554 Octanol/air (Koa) model: 630 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.667 Mackay model : 0.816 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.6242 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 194.5 Log Koc: 2.289 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 = 1.324 (BCF = 21.11) log Kow used: 3.72 (expkow database) Volatilization from Water: Henry LC: 5.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+010 hours (7.886E+008 days) Half-Life from Model Lake : 2.065E+011 hours (8.603E+009 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.000322 3.05 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight