- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-2-{3,4-Dihydroxy-2-[(2Z)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
C/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/CCCC(C)(C)O
InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-16(8-9-18(27)24(17)30)21-13-20(29)23-19(28)11-15(26)12-22(23)32-21/h6,8-9,11-12,21,26-28,30-31H,4-5,7,10,13H2,1-3H3/b14-6-/t21-/m0/s1
CCNNANWAOVGRMQ-XLPSYMGOSA-N
CSID:8586524, http://www.chemspider.com/Chemical-Structure.8586524.html (accessed 02:31, Nov 29, 2023)
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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.43 (Adapted Stein & Brown method) Melting Pt (deg C): 275.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-017 (Modified Grain method) Subcooled liquid VP: 1.19E-014 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): 0.5353 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -22.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0096 Biowin2 (Non-Linear Model) : 0.7327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0792 (months ) Biowin4 (Primary Survey Model) : 3.2010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1760 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2138 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): 1.59E-012 Pa (1.19E-014 mm Hg) Log Koa (Koawin est ): 27.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+006 Octanol/air (Koa) model: 8.59E+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 = 343.6452 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.410 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 1.468E+005 Log Koc: 5.167 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 = 2.591 (BCF = 390.1) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 1.64E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.51E+020 hours (3.129E+019 days) Half-Life from Model Lake : 8.193E+021 hours (3.414E+020 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 8.01e-010 0.345 1000 Water 4.6 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 30.5 1.3e+004 0 Persistence Time: 4.05e+003 hr
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