1,1':3',1''-Ter(cyclopentane)-1(1'),1''(3')-dien-2'-one
C1CCC(=C2CCC(=C3CCCC3)C2=O)C1
InChI=1S/C15H20O/c16-15-13(11-5-1-2-6-11)9-10-14(15)12-7-3-4-8-12/h1-10H2
JGQLYIJWTIOPQK-UHFFFAOYSA-N
CSID:248393, http://www.chemspider.com/Chemical-Structure.248393.html (accessed 10:35, Apr 20, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.83 (Adapted Stein & Brown method) Melting Pt (deg C): 102.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000136 (Modified Grain method) Subcooled liquid VP: 0.000781 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): 0.8728 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4705 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.435E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -2.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6514 Biowin2 (Non-Linear Model) : 0.3738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6986 (weeks-months) Biowin4 (Primary Survey Model) : 3.5134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3836 Biowin6 (MITI Non-Linear Model): 0.3727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7559 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): 0.104 Pa (0.000781 mm Hg) Log Koa (Koawin est ): 8.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E-005 Octanol/air (Koa) model: 2.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.0023 Octanol/air (Koa) model: 0.00222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0289 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.510 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 96.118744 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3590 Log Koc: 3.555 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 = 3.461 (BCF = 2893) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 5.43E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.36 hours Half-Life from Model Lake : 312.7 hours (13.03 days) Removal In Wastewater Treatment: Total removal: 86.94 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.99 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00876 0.261 1000 Water 7.52 900 1000 Soil 52.9 1.8e+003 1000 Sediment 39.6 8.1e+003 0 Persistence Time: 1.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight