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2-(3-Phenylpropyl)tetrahydrofuran
c1ccc(cc1)CCCC2CCCO2
InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2
PBXKRPSGIACPQF-UHFFFAOYSA-N
CSID:56269, http://www.chemspider.com/Chemical-Structure.56269.html (accessed 12:00, Apr 26, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.08 (Adapted Stein & Brown method) Melting Pt (deg C): 36.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00566 (Modified Grain method) Subcooled liquid VP: 0.00725 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): 17.23 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-005 atm-m3/mole Group Method: 1.02E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.225E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -3.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4924 Biowin2 (Non-Linear Model) : 0.3216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months) Biowin4 (Primary Survey Model) : 3.4998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3034 Biowin6 (MITI Non-Linear Model): 0.2387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0705 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): 0.967 Pa (0.00725 mm Hg) Log Koa (Koawin est ): 7.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E-006 Octanol/air (Koa) model: 4.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000112 Mackay model : 0.000248 Octanol/air (Koa) model: 0.000331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2410 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1133 Log Koc: 3.054 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 = 2.414 (BCF = 259.5) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.59E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 52.2 hours (2.175 days) Half-Life from Model Lake : 685.2 hours (28.55 days) Removal In Wastewater Treatment: Total removal: 32.41 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.48 percent Total to Air: 0.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.383 9.09 1000 Water 16 900 1000 Soil 79.5 1.8e+003 1000 Sediment 4.15 8.1e+003 0 Persistence Time: 1.08e+003 hr
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