Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl 2,10-dichloro-12-methyl-12H-dibenzo[d,g][1,3]dioxocine-6-carboxylate
CCOC(=O)[C@H]1Oc2c(cc(cc2)Cl)[C@@H](c3c(ccc(c3)Cl)O1)C
InChI=1S/C18H16Cl2O4/c1-3-22-17(21)18-23-15-6-4-11(19)8-13(15)10(2)14-9-12(20)5-7-16(14)24-18/h4-10,18H,3H2,1-2H3/t10-,18-
GIGXYLNNCMPCGM-QHKAPQIGSA-N
CSID:16737103, http://www.chemspider.com/Chemical-Structure.16737103.html (accessed 03:33, Apr 27, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.97 (Adapted Stein & Brown method) Melting Pt (deg C): 168.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-006 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): 0.008232 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.489E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -6.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7005 Biowin2 (Non-Linear Model) : 0.9486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9236 (months ) Biowin4 (Primary Survey Model) : 3.3019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4684 Biowin6 (MITI Non-Linear Model): 0.1091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1882 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 11.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0810 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.374E+004 Log Koc: 4.138 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.503 (BCF = 3187) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 9.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+005 hours (5137 days) Half-Life from Model Lake : 1.345E+006 hours (5.605E+004 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.0377 12.2 1000 Water 4.54 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 36 1.3e+004 0 Persistence Time: 3.82e+003 hr
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