Try beta.chemspider
(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
O=C(O)Cc2cc(Cl)c1OCCOc1c2
InChI=1S/C10H9ClO4/c11-7-3-6(5-9(12)13)4-8-10(7)15-2-1-14-8/h3-4H,1-2,5H2,(H,12,13)
UYFYZSNAKPZNME-UHFFFAOYSA-N
CSID:7648633, http://www.chemspider.com/Chemical-Structure.7648633.html (accessed 17:41, May 23, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.60 (Adapted Stein & Brown method) Melting Pt (deg C): 124.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-005 (Modified Grain method) Subcooled liquid VP: 0.000121 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): 1.184e+004 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3192e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.151E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0947 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8680 (weeks ) Biowin4 (Primary Survey Model) : 3.7834 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3184 Biowin6 (MITI Non-Linear Model): 0.0555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1326 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): 0.0161 Pa (0.000121 mm Hg) Log Koa (Koawin est ): 8.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000186 Octanol/air (Koa) model: 3.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00667 Mackay model : 0.0147 Octanol/air (Koa) model: 0.00272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.0997 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.033250 E-17 cm3/molecule-sec Half-Life = 0.284 Days (at 7E11 mol/cm3) Half-Life = 6.819 Hrs Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.639E+005 hours (2.349E+004 days) Half-Life from Model Lake : 6.151E+006 hours (2.563E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0296 1.36 1000 Water 36.4 360 1000 Soil 63.5 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 546 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight