- 2 of 2 defined stereocentres
4-[(2R,3S)-4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-1,2-benzenediol
C[C@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)OC)O
InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m1/s1
QKHJBWUGXMKHAK-OLZOCXBDSA-N
CSID:109486, http://www.chemspider.com/Chemical-Structure.109486.html (accessed 06:12, Mar 29, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.44 (Adapted Stein & Brown method) Melting Pt (deg C): 191.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-010 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 2.256 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-016 atm-m3/mole Group Method: 1.62E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.097E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -14.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1856 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4613 (weeks-months) Biowin4 (Primary Survey Model) : 3.4504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0034 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1303 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): 1.64E-006 Pa (1.23E-008 mm Hg) Log Koa (Koawin est ): 19.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83 Octanol/air (Koa) model: 3.96E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5488 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.979E+005 Log Koc: 5.777 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 = 3.104 (BCF = 1272) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.62E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.429E+011 hours (2.679E+010 days) Half-Life from Model Lake : 7.013E+012 hours (2.922E+011 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 9.32e-007 2.48 1000 Water 8.42 900 1000 Soil 74.7 1.8e+003 1000 Sediment 16.9 8.1e+003 0 Persistence Time: 2.2e+003 hr
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