Try beta.chemspider
- 10 of 10 defined stereocentres
(2S,4aR,4bR,6aS,6bR,7S,8S,9aR,10aS,10bR)-4a,6a,7-Trimethyl-1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-ol
C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16CCCCO6
InChI=1S/C26H40O3/c1-16-23-22(29-26(16)10-4-5-13-28-26)15-21-19-7-6-17-14-18(27)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27H,4-5,7-15H2,1-3H3/t16-,18-,19-,20+,21-,22+,23-,24-,25-,26-/m0/s1
CPAQRVPTPVTARH-KKIJVXMMSA-N
CSID:10066788, http://www.chemspider.com/Chemical-Structure.10066788.html (accessed 05:20, Jun 1, 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.21 (Adapted Stein & Brown method) Melting Pt (deg C): 194.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-011 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 0.001519 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5310 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8202 (months ) Biowin4 (Primary Survey Model) : 2.9194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1988 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9046 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): 3.73E-007 Pa (2.8E-009 mm Hg) Log Koa (Koawin est ): 15.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04 Octanol/air (Koa) model: 478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.8189 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8958 Log Koc: 3.952 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 = 3.474 (BCF = 2979) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.765E+005 hours (4.069E+004 days) Half-Life from Model Lake : 1.065E+007 hours (4.439E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0112 1.19 1000 Water 1.4 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.75e+003 hr
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