Try beta.chemspider
- 3 of 3 defined stereocentres
(7bR,12bS,14cS)-1,3,6-Trihydroxy-7b,12b,13,14c-tetrahydro-14H-benzo[c]naphtho[2,1,8-mna]xanthen-14-one
c1ccc2c(c1)[C@H]3CC(=O)c4c(cc(c-5c4[C@H]3[C@@H](O2)c6c5ccc(c6)O)O)O
InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1
DBGJQYIYUBGFLT-GQIHDASDSA-N
CSID:390955, http://www.chemspider.com/Chemical-Structure.390955.html (accessed 06:37, Jun 1, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.59 (Adapted Stein & Brown method) Melting Pt (deg C): 250.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-015 (Modified Grain method) Subcooled liquid VP: 2.17E-012 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): 0.1157 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.223E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -16.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1658 Biowin2 (Non-Linear Model) : 0.9676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3151 (weeks-months) Biowin4 (Primary Survey Model) : 3.3474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1662 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1487 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): 2.89E-010 Pa (2.17E-012 mm Hg) Log Koa (Koawin est ): 21.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+004 Octanol/air (Koa) model: 6.49E+008 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 = 228.0786 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 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 : 8.569E+005 Log Koc: 5.933 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 = 2.123 (BCF = 132.8) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 5.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.12E+015 hours (8.832E+013 days) Half-Life from Model Lake : 2.312E+016 hours (9.635E+014 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 2.41e-006 1.13 1000 Water 9.18 900 1000 Soil 78.4 1.8e+003 1000 Sediment 12.4 8.1e+003 0 Persistence Time: 2.09e+003 hr
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