- 2 of 2 defined stereocentres
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
c1cc(c(cc1[C@@H]2[C@H](C(=O)c3ccc(cc3O2)O)O)O)O
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
FNUPUYFWZXZMIE-LSDHHAIUSA-N
CSID:4476304, http://www.chemspider.com/Chemical-Structure.4476304.html (accessed 21:09, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.30 Log Kow (Exper. database match) = 0.87 Exper. Ref: Perrissoud,D & Testa,B (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.81 (Adapted Stein & Brown method) Melting Pt (deg C): 211.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-012 (Modified Grain method) MP (exp database): 226-228 deg C Subcooled liquid VP: 2.34E-010 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): 3.194e+004 log Kow used: 0.87 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5911e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (exp database) Log Kaw used: -18.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2552 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8107 (weeks ) Biowin4 (Primary Survey Model) : 3.7353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5734 Biowin6 (MITI Non-Linear Model): 0.4215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4971 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.12E-008 Pa (2.34E-010 mm Hg) Log Koa (Koawin est ): 19.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.2 Octanol/air (Koa) model: 1.23E+007 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 = 252.9764 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs 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 : 326.7 Log Koc: 2.514 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 = 0.500 (BCF = 3.162) log Kow used: 0.87 (expkow database) Volatilization from Water: Henry LC: 3.63E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+017 hours (1.141E+016 days) Half-Life from Model Lake : 2.987E+018 hours (1.245E+017 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.55e-010 1.01 1000 Water 35.6 360 1000 Soil 64.4 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
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