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3,4-Dihydro-2H-1,5-benzodioxepine-7-carboxylate
[O-]C(=O)c2cc1OCCCOc1cc2
InChI=1S/C10H10O4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H,11,12)/p-1
MQSSBVLREFSMDP-UHFFFAOYSA-M
CSID:5472317, http://www.chemspider.com/Chemical-Structure.5472317.html (accessed 13:55, May 15, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.55 (Adapted Stein & Brown method) Melting Pt (deg C): 116.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 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): 405.7 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-010 atm-m3/mole Group Method: 4.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.738E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -8.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0958 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7417 (weeks-months) Biowin4 (Primary Survey Model) : 3.7296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9857 Biowin6 (MITI Non-Linear Model): 0.9561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8114 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): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 10.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 0.00695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3845 E-12 cm3/molecule-sec Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.489 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.36 Log Koc: 1.186 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: 2.41 (estimated) Volatilization from Water: Henry LC: 4.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.833E+005 hours (7639 days) Half-Life from Model Lake : 2E+006 hours (8.334E+004 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.035 11 1000 Water 17.5 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.122 8.1e+003 0 Persistence Time: 1.53e+003 hr
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