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7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-1-naphthoic acid
CCCC1=C(C(=C(C2=C1C=C(C(=C2)CC3=CC=CC=C3)C)C(=O)O)O)O
InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)
LVPYVYFMCKYFCZ-UHFFFAOYSA-N
CSID:8673443, http://www.chemspider.com/Chemical-Structure.8673443.html (accessed 06:01, 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.66 (Adapted Stein & Brown method) Melting Pt (deg C): 236.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-014 (Modified Grain method) Subcooled liquid VP: 1.72E-011 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): 0.0756 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00078847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-014 atm-m3/mole Group Method: 2.13E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.434E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -11.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2813 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4229 (weeks-months) Biowin4 (Primary Survey Model) : 3.2286 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2125 Biowin6 (MITI Non-Linear Model): 0.0562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1443 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): 2.29E-009 Pa (1.72E-011 mm Hg) Log Koa (Koawin est ): 18.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+003 Octanol/air (Koa) model: 5.86E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1800 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.048E+005 Log Koc: 5.484 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 = 1.750 (BCF = 56.23) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 2.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.971E+010 hours (1.655E+009 days) Half-Life from Model Lake : 4.332E+011 hours (1.805E+010 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.55 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 0.00573 1.23 1000 Water 2.43 900 1000 Soil 40.2 1.8e+003 1000 Sediment 57.4 8.1e+003 0 Persistence Time: 3.43e+003 hr
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