Try beta.chemspider
- Double-bond stereo
(1E)-3,3'-Dimethyl-5,5'-bis(2-methyl-2-propanyl)-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione
CC1=C/C(=C\2/C=C(C(=O)C(=C2)C(C)(C)C)C)/C=C(C1=O)C(C)(C)C
InChI=1S/C22H28O2/c1-13-9-15(11-17(19(13)23)21(3,4)5)16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12H,1-8H3/b16-15+
UTSXCYFVGSFPGR-FOCLMDBBSA-N
CSID:4511672, http://www.chemspider.com/Chemical-Structure.4511672.html (accessed 22:42, May 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.60 (Adapted Stein & Brown method) Melting Pt (deg C): 166.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method) Subcooled liquid VP: 7.29E-006 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): 0.02796 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040755 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 : 4.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.909E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -5.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2389 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0129 (months ) Biowin4 (Primary Survey Model) : 3.0283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1456 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5468 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): 0.000972 Pa (7.29E-006 mm Hg) Log Koa (Koawin est ): 12.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00309 Octanol/air (Koa) model: 0.407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.1 Mackay model : 0.198 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.9041 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.260000 E-17 cm3/molecule-sec Half-Life = 0.352 Days (at 7E11 mol/cm3) Half-Life = 8.437 Hrs Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7601 Log Koc: 3.881 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 = 4.258 (BCF = 1.81e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 4.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.598E+004 hours (1082 days) Half-Life from Model Lake : 2.835E+005 hours (1.181E+004 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.0149 1.59 1000 Water 1.99 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.44e+003 hr
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