- 8 of 8 defined stereocentres
(1R,3aS,3bR,5aS,7S,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(C[C@@](C4)(C#C)O)C
InChI=1S/C22H30O2/c1-5-21(23)13-15-7-8-16-17(19(15,3)14-21)9-11-20(4)18(16)10-12-22(20,24)6-2/h1-2,15-18,23-24H,7-14H2,3-4H3/t15-,16+,17-,18-,19-,20-,21-,22-/m0/s1
HUUUMTTWAPMBMU-KGIOUCCPSA-N
CSID:106370, http://www.chemspider.com/Chemical-Structure.106370.html (accessed 07:06, Apr 20, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.54 (Adapted Stein & Brown method) Melting Pt (deg C): 169.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-009 (Modified Grain method) Subcooled liquid VP: 4.28E-008 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): 4.518 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -6.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1436 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6292 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2197 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4623 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): 5.71E-006 Pa (4.28E-008 mm Hg) Log Koa (Koawin est ): 9.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.526 Octanol/air (Koa) model: 0.0019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3940 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.101 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): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3523 Log Koc: 3.547 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 = 2.256 (BCF = 180.2) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.831E+004 hours (2013 days) Half-Life from Model Lake : 5.271E+005 hours (2.196E+004 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0421 6.19 1000 Water 5.97 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 1.67 3.89e+004 0 Persistence Time: 5.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight