Try beta.chemspider
3-(2-Methoxyphenyl)acrylaldehyde
COc1ccccc1C=CC=O
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3
KKVZAVRSVHUSPL-UHFFFAOYSA-N
CSID:14441, http://www.chemspider.com/Chemical-Structure.14441.html (accessed 21:53, Jun 3, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.85 (Adapted Stein & Brown method) Melting Pt (deg C): 33.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0115 (Modified Grain method) Subcooled liquid VP: 0.0137 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): 1598 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1948.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-008 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.536E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -5.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0869 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8050 (weeks ) Biowin4 (Primary Survey Model) : 3.8875 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8819 Biowin6 (MITI Non-Linear Model): 0.9218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5283 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.83 Pa (0.0137 mm Hg) Log Koa (Koawin est ): 7.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-006 Octanol/air (Koa) model: 5.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-005 Mackay model : 0.000131 Octanol/air (Koa) model: 0.000403 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1008 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 59.6848 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.150 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): 9.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.76 Log Koc: 1.907 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 = 0.762 (BCF = 5.783) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2723 hours (113.4 days) Half-Life from Model Lake : 2.981E+004 hours (1242 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.457 4.38 1000 Water 32.4 360 1000 Soil 67 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 423 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight