Try beta.chemspider
7-Hydroxy-1,3-benzodioxole-5-carbaldehyde
c1c(cc2c(c1O)OCO2)C=O
InChI=1S/C8H6O4/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-3,10H,4H2
WRORPNYJRVGCGT-UHFFFAOYSA-N
CSID:16151202, http://www.chemspider.com/Chemical-Structure.16151202.html (accessed 00:40, May 10, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.31 (Adapted Stein & Brown method) Melting Pt (deg C): 94.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000108 (Modified Grain method) Subcooled liquid VP: 0.00051 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): 5055 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-012 atm-m3/mole Group Method: 4.55E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.670E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -10.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3327 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7945 (weeks ) Biowin4 (Primary Survey Model) : 3.9986 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1201 Biowin6 (MITI Non-Linear Model): 0.9834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0845 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): 0.068 Pa (0.00051 mm Hg) Log Koa (Koawin est ): 11.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.41E-005 Octanol/air (Koa) model: 0.0723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00159 Mackay model : 0.00352 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.4707 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.711 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.83 Log Koc: 1.226 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 = 0.295 (BCF = 1.971) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 4.55E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.659E+004 hours (691.1 days) Half-Life from Model Lake : 1.811E+005 hours (7544 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.157 1.42 1000 Water 39.4 360 1000 Soil 60.3 720 1000 Sediment 0.0854 3.24e+003 0 Persistence Time: 398 hr
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