Try beta.chemspider
- 2 of 2 defined stereocentres
[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl](phenyl)methanone
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(=O)C4=CC=CC=C4)O
InChI=1S/C23H24O3/c1-14-9-10-18-17(11-14)21-19(24)12-16(13-20(21)26-23(18,2)3)22(25)15-7-5-4-6-8-15/h4-9,12-13,17-18,24H,10-11H2,1-3H3/t17-,18-/m1/s1
YVXCIUSPFGDUJB-QZTJIDSGSA-N
CSID:8558572, http://www.chemspider.com/Chemical-Structure.8558572.html (accessed 20:28, May 18, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.64 (Adapted Stein & Brown method) Melting Pt (deg C): 197.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-010 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 0.1128 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.687E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -8.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.8050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1400 (months ) Biowin4 (Primary Survey Model) : 3.2225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2274 Biowin6 (MITI Non-Linear Model): 0.0494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6753 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): 3.63E-006 Pa (2.72E-008 mm Hg) Log Koa (Koawin est ): 15.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.827 Octanol/air (Koa) model: 406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.8425 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.388 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.029E+005 Log Koc: 5.307 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 = 3.265 (BCF = 1840) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 2.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.253E+007 hours (1.772E+006 days) Half-Life from Model Lake : 4.639E+008 hours (1.933E+007 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.00167 0.37 1000 Water 2.1 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 4.88e+003 hr
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