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2,6-Dimethyl-1-nonen-3-yn-5-yl 2-chlorobenzoate
CCCC(C)C(C#CC(=C)C)OC(=O)c1ccccc1Cl
InChI=1S/C18H21ClO2/c1-5-8-14(4)17(12-11-13(2)3)21-18(20)15-9-6-7-10-16(15)19/h6-7,9-10,14,17H,2,5,8H2,1,3-4H3
ZONSAPGHXXNOMW-UHFFFAOYSA-N
CSID:462586, http://www.chemspider.com/Chemical-Structure.462586.html (accessed 00:06, Jul 5, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.99 (Adapted Stein & Brown method) Melting Pt (deg C): 120.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-006 (Modified Grain method) Subcooled liquid VP: 7.23E-005 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): 0.03633 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.986E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -2.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5942 Biowin2 (Non-Linear Model) : 0.6779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4592 (weeks-months) Biowin4 (Primary Survey Model) : 3.4716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1992 Biowin6 (MITI Non-Linear Model): 0.0578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4415 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): 0.00964 Pa (7.23E-005 mm Hg) Log Koa (Koawin est ): 9.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000311 Octanol/air (Koa) model: 0.000566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0111 Mackay model : 0.0243 Octanol/air (Koa) model: 0.0433 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.8057 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.036E+004 Log Koc: 4.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.766E-004 L/mol-sec Kb Half-Life at pH 8: 25.055 years Kb Half-Life at pH 7: 250.549 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.260 (BCF = 1.818e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 2.92E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 36.79 hours (1.533 days) Half-Life from Model Lake : 547.7 hours (22.82 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.56 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0396 2.3 1000 Water 2.76 900 1000 Soil 31.4 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.76e+003 hr
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