Try beta.chemspider
1-Ethoxy-4-(4-heptylcyclohexyl)benzene
CCCCCCCC1CCC(CC1)c2ccc(cc2)OCC
InChI=1S/C21H34O/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22-4-2/h14-19H,3-13H2,1-2H3
YZIKHUQFVVONNB-UHFFFAOYSA-N
CSID:2286971, http://www.chemspider.com/Chemical-Structure.2286971.html (accessed 00:38, May 3, 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) = 8.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.40 (Adapted Stein & Brown method) Melting Pt (deg C): 111.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-006 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 0.000403 log Kow used: 8.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00052783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-003 atm-m3/mole Group Method: 5.87E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.830E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.75 (KowWin est) Log Kaw used: -0.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8985 Biowin2 (Non-Linear Model) : 0.9671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6960 (weeks-months) Biowin4 (Primary Survey Model) : 3.6890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4686 Biowin6 (MITI Non-Linear Model): 0.4305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1845 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): 0.0046 Pa (3.45E-005 mm Hg) Log Koa (Koawin est ): 9.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000652 Octanol/air (Koa) model: 0.000547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.023 Mackay model : 0.0496 Octanol/air (Koa) model: 0.0419 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6294 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.481E+005 Log Koc: 5.739 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 = 2.418 (BCF = 261.7) log Kow used: 8.75 (estimated) Volatilization from Water: Henry LC: 0.0587 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.792 hours Half-Life from Model Lake : 165.4 hours (6.891 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0705 4.88 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight