Try beta.chemspider
- Double-bond stereo
(2E)-3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)acrylaldehyde
O=C\C=C\c1cc(OC)c2OCOc2c1OC
InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+
WTHYSOXPCHPBOG-ONEGZZNKSA-N
CSID:8118382, http://www.chemspider.com/Chemical-Structure.8118382.html (accessed 06:03, Apr 26, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.01 (Adapted Stein & Brown method) Melting Pt (deg C): 113.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 508.1 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-012 atm-m3/mole Group Method: 2.94E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.211E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -9.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4474 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4670 (weeks-months) Biowin4 (Primary Survey Model) : 4.0120 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2428 Biowin6 (MITI Non-Linear Model): 0.9851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1491 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (Koawin est ): 11.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.7333 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 209.3173 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.621 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 360.7 Log Koc: 2.557 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 = 0.872 (BCF = 7.449) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 307.6 hours (12.82 days) Half-Life from Model Lake : 3485 hours (145.2 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0805 1.23 1000 Water 30.5 900 1000 Soil 69.3 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 789 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight