3-(2,4-Dichloro-5-isopropoxyphenyl)-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one
CC(C)Oc1cc(c(cc1Cl)Cl)n2c(=O)oc(n2)C(C)(C)C
InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
CHNUNORXWHYHNE-UHFFFAOYSA-N
CSID:27628, http://www.chemspider.com/Chemical-Structure.27628.html (accessed 07:54, Mar 29, 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) = 4.81 Log Kow (Exper. database match) = 4.80 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.28 (Adapted Stein & Brown method) Melting Pt (deg C): 178.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-007 (Modified Grain method) MP (exp database): 90 deg C VP (exp database): 1.12E-07 mm Hg at 22 deg C Subcooled liquid VP: 4.92E-007 mm Hg (22 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5268 log Kow used: 4.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.7 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040577 mg/L Wat Sol (Exper. database match) = 0.70 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-008 atm-m3/mole Group Method: Incomplete Exper Database: 7.27E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.915E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (exp database) Log Kaw used: -5.527 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1663 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7528 (months ) Biowin4 (Primary Survey Model) : 2.9427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0719 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8792 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): 6.56E-005 Pa (4.92E-007 mm Hg) Log Koa (Koawin est ): 10.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0457 Octanol/air (Koa) model: 0.00521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.623 Mackay model : 0.785 Octanol/air (Koa) model: 0.294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3439 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.272 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3500 Log Koc: 3.544 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 = 2.996 (BCF = 990.8) log Kow used: 4.80 (expkow database) Volatilization from Water: Henry LC: 7.27E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.497E+004 hours (623.6 days) Half-Life from Model Lake : 1.634E+005 hours (6809 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.125 10.5 1000 Water 8.83 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 17.3 1.3e+004 0 Persistence Time: 2.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight