Try beta.chemspider
1,1'-(1,1':4',1''-Terphenyl-4,4''-diyl)bis(2-methyl-1-propanone)
CC(C)C(=O)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)C(C)C
InChI=1S/C26H26O2/c1-17(2)25(27)23-13-9-21(10-14-23)19-5-7-20(8-6-19)22-11-15-24(16-12-22)26(28)18(3)4/h5-18H,1-4H3
HCQBAXKYJQSZLH-UHFFFAOYSA-N
CSID:2665718, http://www.chemspider.com/Chemical-Structure.2665718.html (accessed 23:20, Jun 15, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.13 (Adapted Stein & Brown method) Melting Pt (deg C): 205.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 0.008833 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-010 atm-m3/mole Group Method: 1.34E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.236E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -7.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5848 Biowin2 (Non-Linear Model) : 0.0408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3355 (weeks-months) Biowin4 (Primary Survey Model) : 3.2688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1557 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7428 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 14.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6273 E-12 cm3/molecule-sec Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.711E+005 Log Koc: 5.233 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 = 3.619 (BCF = 4156) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.41E+005 hours (3.504E+004 days) Half-Life from Model Lake : 9.175E+006 hours (3.823E+005 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.093 18.8 1000 Water 2.13 900 1000 Soil 37.3 1.8e+003 1000 Sediment 60.4 8.1e+003 0 Persistence Time: 3.46e+003 hr
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