Try beta.chemspider
2,2-Dichloro-1-[5-(2-furyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
CC1(N(CC(O1)c2ccco2)C(=O)C(Cl)Cl)C
InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3
MCNOFYBITGAAGM-UHFFFAOYSA-N
CSID:77743, http://www.chemspider.com/Chemical-Structure.77743.html (accessed 18:11, May 4, 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) = 2.84 Log Kow (Exper. database match) = 2.12 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.08 (Adapted Stein & Brown method) Melting Pt (deg C): 123.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-005 (Modified Grain method) MP (exp database): 97 deg C VP (exp database): 4.95E-08 mm Hg at 25 deg C Subcooled liquid VP: 2.55E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 254.1 log Kow used: 2.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 197 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7121 mg/L Wat Sol (Exper. database match) = 197.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-011 atm-m3/mole Group Method: Incomplete Exper Database: 9.20E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.039E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (exp database) Log Kaw used: -8.425 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0712 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9632 (months ) Biowin4 (Primary Survey Model) : 3.2875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0674 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0508 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): 3.4E-005 Pa (2.55E-007 mm Hg) Log Koa (Koawin est ): 10.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0882 Octanol/air (Koa) model: 0.00861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.761 Mackay model : 0.876 Octanol/air (Koa) model: 0.408 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.5772 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.4 Log Koc: 2.508 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 = 0.932 (BCF = 8.559) log Kow used: 2.12 (expkow database) Volatilization from Water: Henry LC: 9.2E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.061E+007 hours (4.422E+005 days) Half-Life from Model Lake : 1.158E+008 hours (4.824E+006 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000622 2.06 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight