Try beta.chemspider
- Double-bond stereo
(2E)-2-Benzylidene-1-indanone
c1ccc(cc1)/C=C/2\Cc3ccccc3C2=O
InChI=1S/C16H12O/c17-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)16/h1-10H,11H2/b14-10+
ITHXOKQJEXLMKO-GXDHUFHOSA-N
CSID:1042429, http://www.chemspider.com/Chemical-Structure.1042429.html (accessed 23:22, May 14, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.68 (Adapted Stein & Brown method) Melting Pt (deg C): 117.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 9.16E-005 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): 5.269 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96799 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 : 1.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.106E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -5.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8323 Biowin2 (Non-Linear Model) : 0.8586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months) Biowin4 (Primary Survey Model) : 3.4441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1990 Biowin6 (MITI Non-Linear Model): 0.1177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3918 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): 0.0122 Pa (9.16E-005 mm Hg) Log Koa (Koawin est ): 9.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000246 Octanol/air (Koa) model: 0.00133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00879 Mackay model : 0.0193 Octanol/air (Koa) model: 0.0964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2626 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.445 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): 0.014 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6487 Log Koc: 3.812 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 = 1.899 (BCF = 79.16) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6535 hours (272.3 days) Half-Life from Model Lake : 7.141E+004 hours (2976 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0583 1.56 1000 Water 15.1 900 1000 Soil 74.3 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight