Try beta.chemspider
- 2 of 4 defined stereocentres
(1S,5S)-2,6-Bis[4-(2-methyl-2-propanyl)phenyl]bicyclo[3.3.1]nonane-2,6-diol
OC4(c1ccc(cc1)C(C)(C)C)CC[C@H]3C[C@@H]4CCC3(O)c2ccc(cc2)C(C)(C)C
InChI=1S/C29H40O2/c1-26(2,3)20-7-11-22(12-8-20)28(30)17-15-25-19-24(28)16-18-29(25,31)23-13-9-21(10-14-23)27(4,5)6/h7-14,24-25,30-31H,15-19H2,1-6H3/t24-,25-,28?,29?/m0/s1
XDLQRYVFUNATJH-HVJZFTSCSA-N
CSID:8939947, http://www.chemspider.com/Chemical-Structure.8939947.html (accessed 05:58, Apr 29, 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) = 8.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.45 (Adapted Stein & Brown method) Melting Pt (deg C): 213.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-013 (Modified Grain method) Subcooled liquid VP: 5.4E-011 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): 0.0001168 log Kow used: 8.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.545E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.54 (KowWin est) Log Kaw used: -6.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1884 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4211 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6271 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0771 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2629 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): 7.2E-009 Pa (5.4E-011 mm Hg) Log Koa (Koawin est ): 15.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 417 Octanol/air (Koa) model: 259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8670 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.617E+005 Log Koc: 5.209 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 = 2.705 (BCF = 506.8) log Kow used: 8.54 (estimated) Volatilization from Water: Henry LC: 8.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.497E+005 hours (6239 days) Half-Life from Model Lake : 1.634E+006 hours (6.806E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0176 5.48 1000 Water 0.715 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.9 3.89e+004 0 Persistence Time: 1.14e+004 hr
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