Try beta.chemspider
- Double-bond stereo
4-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]phenyl decanoate
O=C(Oc1ccc(cc1)C(=O)\C=C\c2ccc3OCOc3c2)CCCCCCCCC
InChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-26(28)31-22-14-12-21(13-15-22)23(27)16-10-20-11-17-24-25(18-20)30-19-29-24/h10-18H,2-9,19H2,1H3/b16-10+
ZDNQUQWVDUNSBW-MHWRWJLKSA-N
CSID:4804486, http://www.chemspider.com/Chemical-Structure.4804486.html (accessed 07:56, Jun 5, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.90 (Adapted Stein & Brown method) Melting Pt (deg C): 220.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.02195 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.267E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -6.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1411 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6642 (weeks-months) Biowin4 (Primary Survey Model) : 3.6945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3988 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9572 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-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 12.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 0.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.0726 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2386 Log Koc: 3.378 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.191E+000 L/mol-sec Kb Half-Life at pH 8: 6.737 days Kb Half-Life at pH 7: 67.372 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.972 (BCF = 93.82) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 8.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+005 hours (5771 days) Half-Life from Model Lake : 1.511E+006 hours (6.296E+004 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0179 0.916 1000 Water 4.74 900 1000 Soil 38.5 1.8e+003 1000 Sediment 56.7 8.1e+003 0 Persistence Time: 2.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight