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5-Allyl-1,3-benzodioxole
C=CCc1ccc2c(c1)OCO2
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
CSID:13848731, http://www.chemspider.com/Chemical-Structure.13848731.html (accessed 09:27, May 13, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.34 (Adapted Stein & Brown method) Melting Pt (deg C): 42.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0618 (Mean VP of Antoine & Grain methods) MP (exp database): 11.2 deg C BP (exp database): 234.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 75.98 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.736E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -3.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9888 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6497 (weeks-months) Biowin4 (Primary Survey Model) : 3.6994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6273 Biowin6 (MITI Non-Linear Model): 0.7401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4435 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): 7.83 Pa (0.0587 mm Hg) Log Koa (Koawin est ): 6.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-007 Octanol/air (Koa) model: 1.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-005 Mackay model : 3.07E-005 Octanol/air (Koa) model: 0.000149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.6429 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.697 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 297.5 Log Koc: 2.473 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 = 1.955 (BCF = 90.15) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 9.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 83.51 hours (3.48 days) Half-Life from Model Lake : 1018 hours (42.41 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.74 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.139 2.96 1000 Water 17.7 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.14 8.1e+003 0 Persistence Time: 1.04e+003 hr
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