- 6 of 6 defined stereocentres
(1S,3aS,3bR,10aR,10bS,12aS)-1,10a,12a-Trimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=Cc5c(cn[nH]5)C[C@]34C
InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1
OIIHTRLQCQVVQC-OBQKJFGGSA-N
CSID:208502, http://www.chemspider.com/Chemical-Structure.208502.html (accessed 12:58, Mar 19, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.09 (Adapted Stein & Brown method) Melting Pt (deg C): 191.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-011 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 1.715 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -7.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0950 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7665 (months ) Biowin4 (Primary Survey Model) : 2.8478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0593 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2978 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): 6.12E-007 Pa (4.59E-009 mm Hg) Log Koa (Koawin est ): 12.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9 Octanol/air (Koa) model: 0.455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.7583 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+004 Log Koc: 4.175 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 = 2.635 (BCF = 431.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.751E+006 hours (1.563E+005 days) Half-Life from Model Lake : 4.093E+007 hours (1.705E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0194 0.804 1000 Water 12 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 7.99 1.3e+004 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight