Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,3aR,3bR,4aR,5R,7aS,8S,9aR)-1-Isopropyl-5,7a,9a-trimethyldodecahydro-1H-cyclopenta[a]cyclopropa[i]naphthalene-5,8-diol
CC(C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)O)C
InChI=1S/C20H34O2/c1-12(2)13-6-7-14-17(13,3)11-16(21)18(4)8-9-19(5,22)15-10-20(14,15)18/h12-16,21-22H,6-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
ILPDTSYRHIBYGR-XYEKPRFQSA-N
CSID:10215629, http://www.chemspider.com/Chemical-Structure.10215629.html (accessed 15:53, Jun 6, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.49 (Adapted Stein & Brown method) Melting Pt (deg C): 141.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 0.584 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-006 atm-m3/mole Group Method: 3.15E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.259E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -4.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0242 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8311 (months ) Biowin4 (Primary Survey Model) : 2.9198 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3485 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4941 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): 6.61E-005 Pa (4.96E-007 mm Hg) Log Koa (Koawin est ): 9.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0454 Octanol/air (Koa) model: 0.000574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.0439 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9973 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 896 Log Koc: 2.952 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 = 3.158 (BCF = 1439) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 961.3 hours (40.05 days) Half-Life from Model Lake : 1.063E+004 hours (443.1 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.33 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.129 9.17 1000 Water 8.1 1.44e+003 1000 Soil 66.5 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 2.45e+003 hr
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