- 2 of 2 defined stereocentres
(6aS,11aS)-6H-[1]Benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol
c1cc2c(cc1O)OC[C@@]3([C@H]2Oc4c3ccc(c4)O)O
InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
QMXOFBXZEKTJIK-LSDHHAIUSA-N
CSID:114790, http://www.chemspider.com/Chemical-Structure.114790.html (accessed 21:55, Dec 1, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.64 (Adapted Stein & Brown method) Melting Pt (deg C): 182.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-010 (Modified Grain method) Subcooled liquid VP: 1.63E-008 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): 1.931e+004 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9881.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.920E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -17.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9294 Biowin2 (Non-Linear Model) : 0.9766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3819 (weeks-months) Biowin4 (Primary Survey Model) : 3.5351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5480 Biowin6 (MITI Non-Linear Model): 0.4767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3598 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): 2.17E-006 Pa (1.63E-008 mm Hg) Log Koa (Koawin est ): 18.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38 Octanol/air (Koa) model: 7.91E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.8504 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 812.5 Log Koc: 2.910 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 = 0.250 (BCF = 1.776) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.489E+015 hours (3.12E+014 days) Half-Life from Model Lake : 8.17E+016 hours (3.404E+015 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.08e-010 1.02 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
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