- 1 of 1 defined stereocentres
(9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-9-ol
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H](CC4)O
InChI=1S/C20H16O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-5,7,9-10,16,21H,6,8,11H2/t16-/m0/s1
WJDNKJGWMKTBJQ-INIZCTEOSA-N
CSID:4451412, http://www.chemspider.com/Chemical-Structure.4451412.html (accessed 04:05, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.00 (Adapted Stein & Brown method) Melting Pt (deg C): 184.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-011 (Modified Grain method) Subcooled liquid VP: 2.84E-009 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): 0.118 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-010 atm-m3/mole Group Method: 1.77E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.892E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -7.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2287 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8082 (months ) Biowin4 (Primary Survey Model) : 2.7450 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0496 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1187 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): 3.79E-007 Pa (2.84E-009 mm Hg) Log Koa (Koawin est ): 13.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92 Octanol/air (Koa) model: 4.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.4899 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.776 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.854E+004 Log Koc: 4.586 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 = 3.427 (BCF = 2670) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 1.77E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.459E+007 hours (2.275E+006 days) Half-Life from Model Lake : 5.955E+008 hours (2.481E+007 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.012 1.55 1000 Water 5.41 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 35.2 1.3e+004 0 Persistence Time: 3.29e+003 hr
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