Try beta.chemspider
- Double-bond stereo
2-Allyl-4,5-dimethoxy-4-[(1E)-1-(3,4,5-trimethoxyphenyl)-1-propen-2-yl]-2,5-cyclohexadien-1-one
C/C(=C\c1cc(c(c(c1)OC)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+
LNCSXXRCEFAYFK-XNTDXEJSSA-N
CSID:4947850, http://www.chemspider.com/Chemical-Structure.4947850.html (accessed 04:13, Apr 27, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.38 (Adapted Stein & Brown method) Melting Pt (deg C): 201.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-007 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): 4.401 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.760E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -10.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0808 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8879 (months ) Biowin4 (Primary Survey Model) : 3.3062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4002 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9539 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 14.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 26.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 381.2405 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.200 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16.862499 E-17 cm3/molecule-sec Half-Life = 0.068 Days (at 7E11 mol/cm3) Half-Life = 1.631 Hrs Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 891.8 Log Koc: 2.950 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 = 1.860 (BCF = 72.49) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 4.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.441E+009 hours (1.017E+008 days) Half-Life from Model Lake : 2.663E+010 hours (1.11E+009 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 2.81e-005 0.477 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight