- 8 of 8 defined stereocentres
(2S,4R,4aR,4bR,6aS,12bS,12cS,14aS)-2-(2-Hydroxy-2-propanyl)-4a,12b,12c-trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-4-ol
C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)([C@@H](C[C@H](O3)C(C)(C)O)O)C
InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
SVYIMXYKHRBHSG-KYYKPQATSA-N
CSID:8270167, http://www.chemspider.com/Chemical-Structure.8270167.html (accessed 06:44, Mar 30, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.75 (Adapted Stein & Brown method) Melting Pt (deg C): 239.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-015 (Modified Grain method) Subcooled liquid VP: 8.48E-013 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): 0.1176 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-015 atm-m3/mole Group Method: 2.94E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.988E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -12.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3305 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4600 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6538 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0166 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9295 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): 1.13E-010 Pa (8.48E-013 mm Hg) Log Koa (Koawin est ): 17.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E+004 Octanol/air (Koa) model: 4.81E+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 = 299.0248 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.754 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.999E+004 Log Koc: 4.301 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 = 3.069 (BCF = 1173) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 9.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.235E+011 hours (5.145E+009 days) Half-Life from Model Lake : 1.347E+012 hours (5.612E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.00552 0.858 1000 Water 4.3 4.32e+003 1000 Soil 79 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 6.07e+003 hr
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