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- Double-bond stereo
(2Z)-2-(2-Naphthylmethylene)-3-phenyl-1-indanone
c1ccc(cc1)C\2c3ccccc3C(=O)/C2=C\c4ccc5ccccc5c4
InChI=1S/C26H18O/c27-26-23-13-7-6-12-22(23)25(20-9-2-1-3-10-20)24(26)17-18-14-15-19-8-4-5-11-21(19)16-18/h1-17,25H/b24-17-
FSAOUESTTUJJDC-ULJHMMPZSA-N
CSID:4867512, http://www.chemspider.com/Chemical-Structure.4867512.html (accessed 05:05, Jul 9, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.37 (Adapted Stein & Brown method) Melting Pt (deg C): 215.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-010 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 0.01098 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010326 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 : 1.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.601E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -7.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7722 Biowin2 (Non-Linear Model) : 0.5031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3583 (weeks-months) Biowin4 (Primary Survey Model) : 3.2621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0728 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0194 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): 2.25E-006 Pa (1.69E-008 mm Hg) Log Koa (Koawin est ): 14.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33 Octanol/air (Koa) model: 32.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8069 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.111 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.836E+006 Log Koc: 6.453 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 = 3.665 (BCF = 4627) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 1.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+006 hours (4.324E+004 days) Half-Life from Model Lake : 1.132E+007 hours (4.718E+005 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0189 1.36 1000 Water 2.28 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.6 8.1e+003 0 Persistence Time: 3.04e+003 hr
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