- 2 of 2 defined stereocentres
(7R,8R)-5,7-Dihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-8-phenyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=CC=C4)O)C=CC(O2)(C)C)C
InChI=1S/C25H26O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,21-22,26,28H,11H2,1-4H3/t21-,22+/m0/s1
UNYRLLNPZQFKTP-FCHUYYIVSA-N
CSID:8539420, http://www.chemspider.com/Chemical-Structure.8539420.html (accessed 11:43, Sep 27, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.74 (Adapted Stein & Brown method) Melting Pt (deg C): 239.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-014 (Modified Grain method) Subcooled liquid VP: 3.32E-012 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): 0.2336 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.686E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -8.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0981 Biowin2 (Non-Linear Model) : 0.9813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1136 (months ) Biowin4 (Primary Survey Model) : 3.3454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3123 Biowin6 (MITI Non-Linear Model): 0.0445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1676 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): 4.43E-010 Pa (3.32E-012 mm Hg) Log Koa (Koawin est ): 14.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+003 Octanol/air (Koa) model: 161 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 = 398.1544 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.342 Min Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 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 : 1.309E+004 Log Koc: 4.117 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 = 3.119 (BCF = 1316) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 4.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.824E+007 hours (1.177E+006 days) Half-Life from Model Lake : 3.081E+008 hours (1.284E+007 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00386 0.313 1000 Water 2.87 1.44e+003 1000 Soil 36.5 2.88e+003 1000 Sediment 60.6 1.3e+004 0 Persistence Time: 3.84e+003 hr
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