Try beta.chemspider
- 2 of 6 defined stereocentres
(6aR,10aR)-3-(Adamantan-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C45CC6CC(C4)CC(C6)C5)O
InChI=1S/C26H34O2/c1-15-4-5-21-20(6-15)24-22(27)10-19(11-23(24)28-25(21,2)3)26-12-16-7-17(13-26)9-18(8-16)14-26/h4,10-11,16-18,20-21,27H,5-9,12-14H2,1-3H3/t16?,17?,18?,20-,21-,26?/m1/s1
RPBMPWGKZFLMFN-OKFSJJLXSA-N
CSID:7975710, http://www.chemspider.com/Chemical-Structure.7975710.html (accessed 01:48, Apr 27, 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) = 8.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.75 (Adapted Stein & Brown method) Melting Pt (deg C): 195.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-010 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 0.0005865 log Kow used: 8.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00051828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-008 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.087E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.70 (KowWin est) Log Kaw used: -5.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5019 Biowin2 (Non-Linear Model) : 0.1111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8618 (months ) Biowin4 (Primary Survey Model) : 3.0430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2023 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9604 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): 4.92E-006 Pa (3.69E-008 mm Hg) Log Koa (Koawin est ): 14.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.61 Octanol/air (Koa) model: 34.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.9418 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.847 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.167E+007 Log Koc: 7.067 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 = 2.481 (BCF = 302.5) log Kow used: 8.70 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.724E+005 hours (2.385E+004 days) Half-Life from Model Lake : 6.245E+006 hours (2.602E+005 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 0.00347 0.354 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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