Try beta.chemspider
- 5 of 6 defined stereocentres
(1S,4R,4aS,7R,7aS)-8-(1H-Indol-3-yl)-9-isopropyl-4,4a,7-trimethyl-2,3,4,4a,5,6,7,7a,10,11-decahydro-1H-benzo[d]naphthalen-1-ol
C[C@@H]1CC[C@]2([C@@H](CC[C@@H](C23[C@@H]1C(=C(CC3)C(C)C)c4c[nH]c5c4cccc5)O)C)C
InChI=1S/C28H39NO/c1-17(2)20-13-15-28-24(30)11-10-19(4)27(28,5)14-12-18(3)26(28)25(20)22-16-29-23-9-7-6-8-21(22)23/h6-9,16-19,24,26,29-30H,10-15H2,1-5H3/t18-,19-,24+,26+,27+,28?/m1/s1
LXZADDNPPHIYMD-RCXONWMMSA-N
CSID:138023, http://www.chemspider.com/Chemical-Structure.138023.html (accessed 10:26, May 13, 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) = 8.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.50 (Adapted Stein & Brown method) Melting Pt (deg C): 223.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-013 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 9.436e-005 log Kow used: 8.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00088995 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.75 (KowWin est) Log Kaw used: -7.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3453 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0385 (months ) Biowin4 (Primary Survey Model) : 3.0851 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0376 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3028 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): 5.08E-009 Pa (3.81E-011 mm Hg) Log Koa (Koawin est ): 16.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 591 Octanol/air (Koa) model: 8.79E+003 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 = 284.9922 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.022 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 : 5.158E+006 Log Koc: 6.713 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 = 2.406 (BCF = 254.9) log Kow used: 8.75 (estimated) Volatilization from Water: Henry LC: 3.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.071E+006 hours (1.279E+005 days) Half-Life from Model Lake : 3.35E+007 hours (1.396E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000465 0.0453 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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