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3,3-Diheptyl-2-benzofuran-1(3H)-one
CCCCCCCC1(c2ccccc2C(=O)O1)CCCCCCC
InChI=1S/C22H34O2/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)20-16-12-11-15-19(20)21(23)24-22/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
SQMVOHHWMUACGB-UHFFFAOYSA-N
CSID:535068, http://www.chemspider.com/Chemical-Structure.535068.html (accessed 18:21, Apr 25, 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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.91 (Adapted Stein & Brown method) Melting Pt (deg C): 159.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 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): 0.003329 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.709E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -1.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7973 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9935 (weeks ) Biowin4 (Primary Survey Model) : 3.9845 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7669 Biowin6 (MITI Non-Linear Model): 0.8180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1907 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 9.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 0.00027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.0211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6787 E-12 cm3/molecule-sec Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.207 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.571E+005 Log Koc: 5.553 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 = 2.654 (BCF = 451.1) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 0.000672 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.439 hours Half-Life from Model Lake : 190 hours (7.915 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.324 12.4 1000 Water 3.73 360 1000 Soil 31.3 720 1000 Sediment 64.6 3.24e+003 0 Persistence Time: 1.29e+003 hr
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