Try beta.chemspider
- 3 of 8 defined stereocentres
(2R,3aS,3bS)-2,6-Diethynyl-6-hydroxy-3a,5a-dimethylhexadecahydrodicyclopenta[a,f]naphthalen-2-yl N,N-diethylglycinate
CCN(CC)CC(=O)O[C@@]1(CC2CCC3[C@@H]([C@]2(C1)C)CCC4(C3CCC4(C#C)O)C)C#C
InChI=1S/C28H41NO3/c1-7-27(32-24(30)18-29(9-3)10-4)17-20-11-12-21-22(25(20,5)19-27)13-15-26(6)23(21)14-16-28(26,31)8-2/h1-2,20-23,31H,9-19H2,3-6H3/t20?,21?,22-,23?,25-,26?,27+,28?/m0/s1
HHVPLNURXZZGOP-CZHMCQKUSA-N
CSID:2331796, http://www.chemspider.com/Chemical-Structure.2331796.html (accessed 21:08, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.33 (Adapted Stein & Brown method) Melting Pt (deg C): 203.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-012 (Modified Grain method) Subcooled liquid VP: 6.91E-010 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): 1.977 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.595E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -8.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2286 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2645 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5406 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2911 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4465 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): 9.21E-008 Pa (6.91E-010 mm Hg) Log Koa (Koawin est ): 13.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.6 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8745 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) 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 : 2.826E+005 Log Koc: 5.451 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.536E-001 L/mol-sec Kb Half-Life at pH 8: 17.684 days Kb Half-Life at pH 7: 176.841 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.862 (BCF = 727.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.95E+007 hours (2.063E+006 days) Half-Life from Model Lake : 5.4E+008 hours (2.25E+007 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0135 2.07 1000 Water 4.84 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 5.72e+003 hr
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