[2-Hydroxy-4-(octadecyloxy)phenyl](phenyl)methanone
CCCCCCCCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c2ccccc2
InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34-28-23-24-29(30(32)26-28)31(33)27-21-18-17-19-22-27/h17-19,21-24,26,32H,2-16,20,25H2,1H3
POLSVAXEEHDBMJ-UHFFFAOYSA-N
CSID:69440, http://www.chemspider.com/Chemical-Structure.69440.html (accessed 01:35, Apr 18, 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) = 11.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-013 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 3.217e-007 log Kow used: 11.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4847e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.528E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.87 (KowWin est) Log Kaw used: -4.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0164 Biowin2 (Non-Linear Model) : 0.9387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4639 (weeks-months) Biowin4 (Primary Survey Model) : 3.5429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6071 Biowin6 (MITI Non-Linear Model): 0.4947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2022 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): 9.89E-009 Pa (7.42E-011 mm Hg) Log Koa (Koawin est ): 15.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 303 Octanol/air (Koa) model: 2.39E+003 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 = 232.2674 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 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 : 4.194E+007 Log Koc: 7.623 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 = 0.500 (BCF = 3.162) log Kow used: 11.87 (estimated) Volatilization from Water: Henry LC: 1.86E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 682.2 hours (28.43 days) Half-Life from Model Lake : 7624 hours (317.7 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0159 1.11 1000 Water 1.89 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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