Try beta.chemspider
3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one
CC(C)(C)c1nn(c(=O)o1)c2cc(c(cc2Cl)Cl)OCC#C
InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3
DVOODWOZJVJKQR-UHFFFAOYSA-N
CSID:85276, http://www.chemspider.com/Chemical-Structure.85276.html (accessed 01:50, Jul 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) = 4.11 Log Kow (Exper. database match) = 3.95 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.34 (Adapted Stein & Brown method) Melting Pt (deg C): 185.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-008 (Modified Grain method) MP (exp database): 131 deg C VP (exp database): 1.88E-08 mm Hg at 25 deg C Subcooled liquid VP: 2.1E-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): 2.963 log Kow used: 3.95 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.37 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046921 mg/L Wat Sol (Exper. database match) = 0.37 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-009 atm-m3/mole Group Method: Incomplete Exper Database: 2.28E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.000E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (exp database) Log Kaw used: -6.031 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1683 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7617 (months ) Biowin4 (Primary Survey Model) : 2.9485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0394 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5283 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 9.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 0.00235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8727 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.160 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4176 Log Koc: 3.621 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 = 2.342 (BCF = 219.5) log Kow used: 3.95 (expkow database) Volatilization from Water: Henry LC: 2.28E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.744E+004 hours (1976 days) Half-Life from Model Lake : 5.176E+005 hours (2.157E+004 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0857 10.3 1000 Water 10.2 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 2.71 1.3e+004 0 Persistence Time: 2.33e+003 hr
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