Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(Cc5c(non5)C4)C
InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1
RGLLOUBXMOGLDQ-IVEVATEUSA-N
CSID:14032, http://www.chemspider.com/Chemical-Structure.14032.html (accessed 21:42, Apr 23, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.00 (Adapted Stein & Brown method) Melting Pt (deg C): 167.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-009 (Modified Grain method) MP (exp database): 152.5 deg C Subcooled liquid VP: 1.51E-007 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): 3.237 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -5.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1478 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6828 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0102 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2112 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): 2.01E-005 Pa (1.51E-007 mm Hg) Log Koa (Koawin est ): 9.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.149 Octanol/air (Koa) model: 0.00194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.843 Mackay model : 0.923 Octanol/air (Koa) model: 0.134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7802 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.883 (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 = 2.365 (BCF = 231.6) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 2.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.596E+004 hours (1498 days) Half-Life from Model Lake : 3.924E+005 hours (1.635E+004 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.0463 8.62 1000 Water 5.48 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 2.23 3.89e+004 0 Persistence Time: 5.55e+003 hr
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