- 3 of 3 defined stereocentres
(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
XIESSJVMWNJCGZ-VKJFTORMSA-N
CSID:8461628, http://www.chemspider.com/Chemical-Structure.8461628.html (accessed 03:58, Apr 19, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.32 (Adapted Stein & Brown method) Melting Pt (deg C): 178.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-009 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 7.751 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.682E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -11.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0313 Biowin2 (Non-Linear Model) : 0.9745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5550 (weeks-months) Biowin4 (Primary Survey Model) : 3.5284 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3055 Biowin6 (MITI Non-Linear Model): 0.2011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1387 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): 1.05E-005 Pa (7.88E-008 mm Hg) Log Koa (Koawin est ): 15.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.286 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.2372 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.598E+005 Log Koc: 5.415 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 = 2.800 (BCF = 631.1) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.289E+009 hours (2.204E+008 days) Half-Life from Model Lake : 5.77E+010 hours (2.404E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 1.85e-005 1.97 1000 Water 9.87 900 1000 Soil 81.8 1.8e+003 1000 Sediment 8.3 8.1e+003 0 Persistence Time: 2.01e+003 hr
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