Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-3-(4-Hydroxyphenyl)-4,7-chromanediol
Oc1ccc(cc1)[C@H]2[C@H](O)c3c(OC2)cc(O)cc3
InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2/t13-,15+/m0/s1
YOSDNAMJVOLJKI-DZGCQCFKSA-N
CSID:8013748, http://www.chemspider.com/Chemical-Structure.8013748.html (accessed 00:06, Jul 7, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.24 (Adapted Stein & Brown method) Melting Pt (deg C): 179.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 3928 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.407E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -15.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2015 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7682 (weeks ) Biowin4 (Primary Survey Model) : 3.6925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4863 Biowin6 (MITI Non-Linear Model): 0.4939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4720 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): 3.37E-006 Pa (2.53E-008 mm Hg) Log Koa (Koawin est ): 17.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.889 Octanol/air (Koa) model: 1.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1312 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2114 Log Koc: 3.325 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 = 0.944 (BCF = 8.797) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 6.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+014 hours (5.958E+012 days) Half-Life from Model Lake : 1.56E+015 hours (6.5E+013 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 5.41e-009 1.15 1000 Water 21.4 360 1000 Soil 78.6 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 724 hr
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