Try beta.chemspider
9-(1-Hydroxy-2-propanyl)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-2,3,4,4a,5,6,7,7a,10,11-decahydro-1H-benzo[d]naphthalene-1,5-diol
CC1CCC(C23C1(C(CC(C2C(=C(CC3)C(C)CO)c4c[nH]c5c4cccc5)C)O)C)O
InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3
ZMEZVDUXYBOYTB-UHFFFAOYSA-N
CSID:433037, http://www.chemspider.com/Chemical-Structure.433037.html (accessed 18:04, May 21, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.30 (Adapted Stein & Brown method) Melting Pt (deg C): 260.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-017 (Modified Grain method) Subcooled liquid VP: 7.27E-015 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): 0.009827 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -10.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6475 Biowin2 (Non-Linear Model) : 0.0356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2877 (weeks-months) Biowin4 (Primary Survey Model) : 3.2978 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2312 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7722 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): 9.69E-013 Pa (7.27E-015 mm Hg) Log Koa (Koawin est ): 16.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+006 Octanol/air (Koa) model: 1.69E+004 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 = 298.4315 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.805 Min Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min 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 : 5.046E+005 Log Koc: 5.703 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 = 3.392 (BCF = 2463) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 5.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+009 hours (9.929E+007 days) Half-Life from Model Lake : 2.6E+010 hours (1.083E+009 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.000835 0.0452 1000 Water 3.5 900 1000 Soil 33.4 1.8e+003 1000 Sediment 63.1 8.1e+003 0 Persistence Time: 2.6e+003 hr
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