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- 2 of 2 defined stereocentres
4-[(2R,3S)-3-(4-Hydroxyphenyl)-2-butanyl]phenol
C[C@H](c1ccc(cc1)O)[C@@H](C)c2ccc(cc2)O
InChI=1S/C16H18O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-12,17-18H,1-2H3/t11-,12+
GDUYFVYTXYOMSJ-TXEJJXNPSA-N
CSID:173970, http://www.chemspider.com/Chemical-Structure.173970.html (accessed 22:53, Jun 3, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.75 (Adapted Stein & Brown method) Melting Pt (deg C): 138.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-007 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 11.37 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-011 atm-m3/mole Group Method: 5.35E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.104E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9731 Biowin2 (Non-Linear Model) : 0.9268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6267 (weeks-months) Biowin4 (Primary Survey Model) : 3.4404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1667 Biowin6 (MITI Non-Linear Model): 0.1226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0878 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): 0.00034 Pa (2.55E-006 mm Hg) Log Koa (Koawin est ): 13.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00882 Octanol/air (Koa) model: 20 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.414 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5972 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.525E+005 Log Koc: 5.183 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 = 2.853 (BCF = 712.5) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.704E+008 hours (7.098E+006 days) Half-Life from Model Lake : 1.858E+009 hours (7.743E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 4.93e-005 3 1000 Water 9.69 900 1000 Soil 81 1.8e+003 1000 Sediment 9.33 8.1e+003 0 Persistence Time: 2.03e+003 hr
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