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1-(4-Methyl-1,2,3-pentatrien-1-yl)-2-(1-octyn-1-yl)cyclopentene
CCCCCCC#CC1=C(CCC1)C=C=C=C(C)C
InChI=1S/C19H26/c1-4-5-6-7-8-9-13-18-15-11-16-19(18)14-10-12-17(2)3/h14H,4-8,11,15-16H2,1-3H3
AQESWXGMXUQWII-UHFFFAOYSA-N
CSID:9240150, http://www.chemspider.com/Chemical-Structure.9240150.html (accessed 05:51, May 1, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.34 (Adapted Stein & Brown method) Melting Pt (deg C): 106.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-005 (Modified Grain method) Subcooled liquid VP: 0.000454 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): 0.0004635 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.193E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: 0.988 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7349 Biowin2 (Non-Linear Model) : 0.7755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9353 (weeks ) Biowin4 (Primary Survey Model) : 3.7497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2689 Biowin6 (MITI Non-Linear Model): 0.1329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0240 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7908 BioHC Half-Life (days) : 6.1773 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0605 Pa (0.000454 mm Hg) Log Koa (Koawin est ): 7.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.96E-005 Octanol/air (Koa) model: 5.92E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00179 Mackay model : 0.00395 Octanol/air (Koa) model: 0.000473 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 512.8009 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.018 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.859249 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.340 Min Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.126E+005 Log Koc: 5.052 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 = 2.936 (BCF = 862.4) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 0.238 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.632 hours Half-Life from Model Lake : 151.5 hours (6.314 days) Removal In Wastewater Treatment: Total removal: 94.14 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.63 percent Total to Air: 0.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0119 0.306 1000 Water 3.77 360 1000 Soil 28.1 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.23e+003 hr
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