Try beta.chemspider
2,6-Di(bicyclo[2.2.1]hept-2-yl)phenol
c1cc(c(c(c1)C2CC3CCC2C3)O)C4CC5CCC4C5
InChI=1S/C20H26O/c21-20-16(18-10-12-4-6-14(18)8-12)2-1-3-17(20)19-11-13-5-7-15(19)9-13/h1-3,12-15,18-19,21H,4-11H2
CMUPUWMGKLIQRY-UHFFFAOYSA-N
CSID:2106266, http://www.chemspider.com/Chemical-Structure.2106266.html (accessed 02:58, May 7, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.08 (Adapted Stein & Brown method) Melting Pt (deg C): 146.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-007 (Modified Grain method) Subcooled liquid VP: 3.83E-006 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): 0.382 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-007 atm-m3/mole Group Method: 1.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.179E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -4.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8382 Biowin2 (Non-Linear Model) : 0.7429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4817 (weeks-months) Biowin4 (Primary Survey Model) : 3.3429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1489 Biowin6 (MITI Non-Linear Model): 0.0532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3345 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): 0.000511 Pa (3.83E-006 mm Hg) Log Koa (Koawin est ): 10.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00587 Octanol/air (Koa) model: 0.00933 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.175 Mackay model : 0.32 Octanol/air (Koa) model: 0.427 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.6567 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.985 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.248E+006 Log Koc: 6.096 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 = 3.978 (BCF = 9514) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.945E+004 hours (2060 days) Half-Life from Model Lake : 5.396E+005 hours (2.248E+004 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.0398 3.97 1000 Water 3.45 900 1000 Soil 40.1 1.8e+003 1000 Sediment 56.4 8.1e+003 0 Persistence Time: 2.87e+003 hr
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