Try beta.chemspider
- Double-bond stereo
(2Z,6E)-2,6-Bis(3,4-dimethoxybenzylidene)-4-(2-methyl-2-propanyl)cyclohexanone
CC(C)(C)C1C/C(=C\c2ccc(c(c2)OC)OC)/C(=O)/C(=C\c3ccc(c(c3)OC)OC)/C1
InChI=1S/C28H34O5/c1-28(2,3)22-16-20(12-18-8-10-23(30-4)25(14-18)32-6)27(29)21(17-22)13-19-9-11-24(31-5)26(15-19)33-7/h8-15,22H,16-17H2,1-7H3/b20-12-,21-13+
TXCISFRNGOMHIN-AYRZQKSOSA-N
CSID:1422764, http://www.chemspider.com/Chemical-Structure.1422764.html (accessed 21:22, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.91 (Adapted Stein & Brown method) Melting Pt (deg C): 228.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method) Subcooled liquid VP: 3.77E-009 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): 0.00366 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011898 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 : 1.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.985E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -10.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8836 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7364 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4544 Biowin6 (MITI Non-Linear Model): 0.0629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6552 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): 5.03E-007 Pa (3.77E-009 mm Hg) Log Koa (Koawin est ): 16.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5340 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.714E+006 Log Koc: 6.434 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 = 4.355 (BCF = 2.263e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 1.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.23E+008 hours (3.429E+007 days) Half-Life from Model Lake : 8.979E+009 hours (3.741E+008 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.000444 0.713 1000 Water 0.81 4.32e+003 1000 Soil 53.4 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.35e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight