- 4 of 4 defined stereocentres
(1S,3aR,4S,6aR)-1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan
COc1cc(cc(c1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
HRLFUIXSXUASEX-RZTYQLBFSA-N
CSID:391329, http://www.chemspider.com/Chemical-Structure.391329.html (accessed 15:50, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.01 (Adapted Stein & Brown method) Melting Pt (deg C): 217.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 15.39 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.848E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -14.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6317 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8464 (months ) Biowin4 (Primary Survey Model) : 3.6468 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6383 Biowin6 (MITI Non-Linear Model): 0.2131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4356 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 16.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 8.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.9943 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.255E+005 Log Koc: 5.099 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 = 1.111 (BCF = 12.9) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.684E+012 hours (3.202E+011 days) Half-Life from Model Lake : 8.383E+013 hours (3.493E+012 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 8.74e-008 1.07 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight