Try beta.chemspider
2-(4-Nonylbenzoyl)benzoic acid
CCCCCCCCCc1ccc(cc1)C(=O)c2ccccc2C(=O)O
InChI=1S/C23H28O3/c1-2-3-4-5-6-7-8-11-18-14-16-19(17-15-18)22(24)20-12-9-10-13-21(20)23(25)26/h9-10,12-17H,2-8,11H2,1H3,(H,25,26)
RIMAJWNGTMFZOT-UHFFFAOYSA-N
CSID:75880, http://www.chemspider.com/Chemical-Structure.75880.html (accessed 06:04, Jun 6, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.78 (Adapted Stein & Brown method) Melting Pt (deg C): 208.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-010 (Modified Grain method) Subcooled liquid VP: 4.43E-008 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): 0.004578 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.035E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -7.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9265 Biowin2 (Non-Linear Model) : 0.9163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7091 (weeks-months) Biowin4 (Primary Survey Model) : 3.5253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5146 Biowin6 (MITI Non-Linear Model): 0.3754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3908 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): 5.91E-006 Pa (4.43E-008 mm Hg) Log Koa (Koawin est ): 14.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.508 Octanol/air (Koa) model: 208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3648 E-12 cm3/molecule-sec Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.843 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.189E+004 Log Koc: 4.340 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 = 1.000 (BCF = 10) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 4.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.642E+006 hours (1.101E+005 days) Half-Life from Model Lake : 2.883E+007 hours (1.201E+006 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.03 15.7 1000 Water 1.77 900 1000 Soil 39 1.8e+003 1000 Sediment 59.2 8.1e+003 0 Persistence Time: 3.84e+003 hr
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