Try beta.chemspider
- 2 of 7 defined stereocentres
(6aR,10aR)-3-(Adamantan-2-ylmethyl)-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)CC4C5CC6CC(C5)CC4C6)O
InChI=1S/C27H36O2/c1-15-4-5-23-22(6-15)26-24(28)13-18(14-25(26)29-27(23,2)3)12-21-19-8-16-7-17(10-19)11-20(21)9-16/h4,13-14,16-17,19-23,28H,5-12H2,1-3H3/t16?,17?,19?,20?,21?,22-,23-/m1/s1
HWYQADZEUSGKLP-CASOXHBNSA-N
CSID:9363612, http://www.chemspider.com/Chemical-Structure.9363612.html (accessed 01:33, May 21, 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) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.11 (Adapted Stein & Brown method) Melting Pt (deg C): 201.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-010 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.0001964 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-007 atm-m3/mole Group Method: 6.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.366E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -5.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.5055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9680 (months ) Biowin4 (Primary Survey Model) : 3.1076 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0424 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5491 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): 2E-006 Pa (1.5E-008 mm Hg) Log Koa (Koawin est ): 14.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5 Octanol/air (Koa) model: 75.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.8977 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.344 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): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.266E+007 Log Koc: 7.355 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 = 1.857 (BCF = 71.96) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 6.14E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.889E+005 hours (7872 days) Half-Life from Model Lake : 2.061E+006 hours (8.589E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00351 0.351 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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