Try beta.chemspider
- 3 of 3 defined stereocentres
(5R,6R,7R)-5-(4-Hydroxy-3-methoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydro-2,3-naphthalenediol
C[C@@H]1Cc2cc(c(cc2[C@H]([C@@H]1C)c3ccc(c(c3)OC)O)O)O
InChI=1S/C19H22O4/c1-10-6-13-7-16(21)17(22)9-14(13)19(11(10)2)12-4-5-15(20)18(8-12)23-3/h4-5,7-11,19-22H,6H2,1-3H3/t10-,11-,19-/m1/s1
OOLXLJYOMPTXOB-XCJKDKRRSA-N
CSID:149358, http://www.chemspider.com/Chemical-Structure.149358.html (accessed 10:04, Apr 25, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.74 (Adapted Stein & Brown method) Melting Pt (deg C): 196.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-011 (Modified Grain method) Subcooled liquid VP: 6.2E-009 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): 8.25 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.919E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -14.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1866 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4657 (weeks-months) Biowin4 (Primary Survey Model) : 3.4533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1665 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4161 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): 8.27E-007 Pa (6.2E-009 mm Hg) Log Koa (Koawin est ): 19.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63 Octanol/air (Koa) model: 2.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.7170 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.103E+005 Log Koc: 5.786 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 = 2.607 (BCF = 405) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 4.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.149E+013 hours (8.955E+011 days) Half-Life from Model Lake : 2.345E+014 hours (9.769E+012 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 6.37e-008 2.24 1000 Water 10.5 900 1000 Soil 84.6 1.8e+003 1000 Sediment 4.96 8.1e+003 0 Persistence Time: 1.94e+003 hr
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