Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,3S)-1,11-Dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydro-7,12-tetraphenedione
C[C@H]1Cc2ccc3c(c2[C@H](C1)O)C(=O)c4c(ccc(c4C3=O)OC)O
InChI=1S/C20H18O5/c1-9-7-10-3-4-11-16(15(10)13(22)8-9)20(24)17-12(21)5-6-14(25-2)18(17)19(11)23/h3-6,9,13,21-22H,7-8H2,1-2H3/t9-,13-/m0/s1
CAEGIOZCLWNLAP-ZANVPECISA-N
CSID:116797, http://www.chemspider.com/Chemical-Structure.116797.html (accessed 03:08, Apr 25, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.46 (Adapted Stein & Brown method) Melting Pt (deg C): 221.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-013 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 0.8768 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.045 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 : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0612 Biowin2 (Non-Linear Model) : 0.8956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4899 (weeks-months) Biowin4 (Primary Survey Model) : 3.4929 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3620 Biowin6 (MITI Non-Linear Model): 0.1196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2663 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): 6.31E-009 Pa (4.73E-011 mm Hg) Log Koa (Koawin est ): 17.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 476 Octanol/air (Koa) model: 1.97E+005 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 = 28.4427 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.513 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 204.9 Log Koc: 2.312 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 = 1.976 (BCF = 94.55) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.531E+011 hours (3.971E+010 days) Half-Life from Model Lake : 1.04E+013 hours (4.332E+011 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.000209 9.03 1000 Water 9.82 900 1000 Soil 81.6 1.8e+003 1000 Sediment 8.63 8.1e+003 0 Persistence Time: 2.01e+003 hr
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