- 4 of 5 defined stereocentres
(5S,6R,6aS,10bS)-5,6-Bis(4-hydroxyphenyl)-5,6,6a,10b-tetrahydrocyclopropa[a]indeno[2,1-b]indene-2,4,8,10-tetrol
c1cc(ccc1[C@@H]2c3c(cc(cc3O)O)[C@@H]4C25[C@H]([C@@H]5c6c4c(cc(c6)O)O)c7ccc(cc7)O)O
InChI=1S/C29H22O6/c30-15-5-1-13(2-6-15)25-23-19(9-17(32)11-21(23)34)27-24-20(10-18(33)12-22(24)35)28-26(29(25,27)28)14-3-7-16(31)8-4-14/h1-12,25-28,30-35H/t25-,26+,27+,28+,29?/m1/s1
MCMCLWLMWYYHDE-FIXYLZMVSA-N
CSID:425064, http://www.chemspider.com/Chemical-Structure.425064.html (accessed 01:41, Mar 29, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.69 (Adapted Stein & Brown method) Melting Pt (deg C): 317.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-021 (Modified Grain method) Subcooled liquid VP: 2.73E-018 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): 0.8318 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6485e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.040E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -23.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2862 Biowin2 (Non-Linear Model) : 0.9057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2771 (weeks-months) Biowin4 (Primary Survey Model) : 3.2333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0489 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2157 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): 3.64E-016 Pa (2.73E-018 mm Hg) Log Koa (Koawin est ): 27.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+009 Octanol/air (Koa) model: 1.34E+015 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 = 472.1386 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.311 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.397499 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.976 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 : 2.041E+006 Log Koc: 6.310 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 = 2.662 (BCF = 459.2) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.05E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+022 hours (5.018E+020 days) Half-Life from Model Lake : 1.314E+023 hours (5.474E+021 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 6.05e-007 0.324 1000 Water 10.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 5.75 8.1e+003 0 Persistence Time: 1.95e+003 hr
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