Try beta.chemspider
- 1 of 1 defined stereocentres
4-[(3R)-8,8-Dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]-1,3-benzenediol
CC1(C=Cc2c(ccc3c2OC[C@H](C3)c4ccc(cc4O)O)O1)C
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
LBQIJVLKGVZRIW-ZDUSSCGKSA-N
CSID:110560, http://www.chemspider.com/Chemical-Structure.110560.html (accessed 14:54, May 11, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.09 (Adapted Stein & Brown method) Melting Pt (deg C): 195.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 6.47E-009 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): 0.9288 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5193 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 : 5.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.733E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -12.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0140 Biowin2 (Non-Linear Model) : 0.9844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1170 (months ) Biowin4 (Primary Survey Model) : 3.3229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3422 Biowin6 (MITI Non-Linear Model): 0.1485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0872 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): 8.63E-007 Pa (6.47E-009 mm Hg) Log Koa (Koawin est ): 18.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48 Octanol/air (Koa) model: 2.62E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.1403 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.092 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.59E+005 Log Koc: 5.413 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 = 3.409 (BCF = 2566) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.105E+011 hours (8.77E+009 days) Half-Life from Model Lake : 2.296E+012 hours (9.567E+010 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 3.07e-006 0.874 1000 Water 4.73 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight