- 2 of 2 defined stereocentres
(2S,8R)-5-Hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methyl-3-penten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one
CC(=CCC[C@@]1(C=Cc2c(cc(c3c2O[C@@H](CC3=O)c4ccc(cc4)O)O)O1)C)C
InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3/t21-,25+/m0/s1
VSBUTPUUSVOZDI-SQJMNOBHSA-N
CSID:552492, http://www.chemspider.com/Chemical-Structure.552492.html (accessed 08:46, Apr 20, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.24 (Adapted Stein & Brown method) Melting Pt (deg C): 238.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-014 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 0.01007 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30643 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 : 3.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.527E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -11.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8724 Biowin2 (Non-Linear Model) : 0.7981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0628 (months ) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3768 Biowin6 (MITI Non-Linear Model): 0.0952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3439 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): 1.79E-009 Pa (1.34E-011 mm Hg) Log Koa (Koawin est ): 18.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+003 Octanol/air (Koa) model: 2.01E+006 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 = 396.5119 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.422 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 : 4.665E+005 Log Koc: 5.669 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 = 3.898 (BCF = 7903) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 3.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+010 hours (1.468E+009 days) Half-Life from Model Lake : 3.844E+011 hours (1.602E+010 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00229 0.314 1000 Water 1.47 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight