Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3-(dodecyloxy)-5,7-chromanediol
CCCCCCCCCCCCO[C@H]1Cc2c(cc(cc2O[C@@H]1c3ccc(c(c3)O)O)O)O
InChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-14-32-26-18-21-23(30)16-20(28)17-25(21)33-27(26)19-12-13-22(29)24(31)15-19/h12-13,15-17,26-31H,2-11,14,18H2,1H3/t26-,27+/m0/s1
VILVUXGYJZIYEI-RRPNLBNLSA-N
CSID:137547, http://www.chemspider.com/Chemical-Structure.137547.html (accessed 17:37, Apr 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.51 (Adapted Stein & Brown method) Melting Pt (deg C): 264.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-016 (Modified Grain method) Subcooled liquid VP: 2.9E-013 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): 0.003053 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.370E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -19.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9401 Biowin2 (Non-Linear Model) : 0.7975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5679 (weeks-months) Biowin4 (Primary Survey Model) : 3.6128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3335 Biowin6 (MITI Non-Linear Model): 0.1005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4419 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): 3.87E-011 Pa (2.9E-013 mm Hg) Log Koa (Koawin est ): 26.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+004 Octanol/air (Koa) model: 2.22E+014 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 = 257.8174 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.870 Min 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 : 1.653E+007 Log Koc: 7.218 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 = 2.931 (BCF = 853.5) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 5.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.435E+018 hours (1.014E+017 days) Half-Life from Model Lake : 2.656E+019 hours (1.107E+018 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 9.72e-009 0.996 1000 Water 1.69 900 1000 Soil 40.7 1.8e+003 1000 Sediment 57.6 8.1e+003 0 Persistence Time: 4.04e+003 hr
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