Try beta.chemspider
- 5 of 9 defined stereocentres
1,1'-[(2S,4aR,6aS,6bS,7aR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,9-tetradecahydronaphtho[2',1':4,5]indeno[1,2-b]azirene-6b,7-diyl]diethanone
CC(=O)[C@]12[C@H](N1C(=O)C)CC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI=1S/C23H33NO3/c1-13(25)23-20(24(23)14(2)26)12-19-17-6-5-15-11-16(27)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20,27H,6-12H2,1-4H3/t16-,17?,18?,19?,20+,21-,22-,23+,24?/m0/s1
ZEXKBKAYWZMNJG-SUZOORIFSA-N
CSID:4451749, http://www.chemspider.com/Chemical-Structure.4451749.html (accessed 07:05, Apr 26, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.39 (Adapted Stein & Brown method) Melting Pt (deg C): 199.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 26.6 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.694E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -11.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3946 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8251 (months ) Biowin4 (Primary Survey Model) : 3.1641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4234 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0283 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 14.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 44.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.7243 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3439 Log Koc: 3.536 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 = 1.316 (BCF = 20.72) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 5.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.994E+010 hours (8.308E+008 days) Half-Life from Model Lake : 2.175E+011 hours (9.063E+009 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.000264 1.34 1000 Water 13.4 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 2.45e+003 hr
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