Try beta.chemspider
3-[(4-Hydroxy-1-naphthyl)oxy]-1,2-propanediol
c1ccc2c(c1)c(ccc2OCC(CO)O)O
InChI=1S/C13H14O4/c14-7-9(15)8-17-13-6-5-12(16)10-3-1-2-4-11(10)13/h1-6,9,14-16H,7-8H2
UHAWFCTWQCTVPI-UHFFFAOYSA-N
CSID:2339875, http://www.chemspider.com/Chemical-Structure.2339875.html (accessed 01:02, Jul 27, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.26 (Adapted Stein & Brown method) Melting Pt (deg C): 158.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 5154 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-015 atm-m3/mole Group Method: 1.54E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.877E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -12.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2012 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9997 (weeks ) Biowin4 (Primary Survey Model) : 3.8855 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6944 Biowin6 (MITI Non-Linear Model): 0.7432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6739 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): 3.55E-006 Pa (2.66E-008 mm Hg) Log Koa (Koawin est ): 14.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.846 Octanol/air (Koa) model: 28.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.7213 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.52 Log Koc: 1.312 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 = -0.152 (BCF = 0.7039) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 7.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+011 hours (4.893E+009 days) Half-Life from Model Lake : 1.281E+012 hours (5.338E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 6.13e-006 1.16 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
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