- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-1-[(2R)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)-2-propen-1-one
CC(=CCC[C@@]1(CCc2c(ccc(c2O1)C(=O)/C=C/c3ccc(cc3)O)O)C)C
InChI=1S/C25H28O4/c1-17(2)5-4-15-25(3)16-14-21-23(28)13-11-20(24(21)29-25)22(27)12-8-18-6-9-19(26)10-7-18/h5-13,26,28H,4,14-16H2,1-3H3/b12-8+/t25-/m1/s1
AJTWDECGQXIMQX-CUVMYHFPSA-N
CSID:13082517, http://www.chemspider.com/Chemical-Structure.13082517.html (accessed 03:07, Sep 22, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.46 (Adapted Stein & Brown method) Melting Pt (deg C): 226.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-013 (Modified Grain method) Subcooled liquid VP: 7.85E-011 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): 0.01754 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -13.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8018 Biowin2 (Non-Linear Model) : 0.4754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0770 (months ) Biowin4 (Primary Survey Model) : 3.1938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1855 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7723 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): 1.05E-008 Pa (7.85E-011 mm Hg) Log Koa (Koawin est ): 20.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: 6.15E+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 = 318.0074 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 320.6674 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.217 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.016 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.135E+006 Log Koc: 6.055 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 = 3.751 (BCF = 5640) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 7.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+012 hours (6.685E+010 days) Half-Life from Model Lake : 1.75E+013 hours (7.292E+011 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 2.72e-005 0.352 1000 Water 1.35 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 6.05e+003 hr
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