Try beta.chemspider
2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]-7,7'-diol
c1cc2c(c(c1)O)C3(CC2)CCc4c3c(ccc4)O
InChI=1S/C17H16O2/c18-13-5-1-3-11-7-9-17(15(11)13)10-8-12-4-2-6-14(19)16(12)17/h1-6,18-19H,7-10H2
YBRDFCQKQVTQKX-UHFFFAOYSA-N
CSID:9554673, http://www.chemspider.com/Chemical-Structure.9554673.html (accessed 14:10, Jun 16, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.19 (Adapted Stein & Brown method) Melting Pt (deg C): 168.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-009 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 13.12 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.187E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7727 Biowin2 (Non-Linear Model) : 0.5759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5710 (weeks-months) Biowin4 (Primary Survey Model) : 3.4309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3012 Biowin6 (MITI Non-Linear Model): 0.1375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2733 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): 1.16E-005 Pa (8.68E-008 mm Hg) Log Koa (Koawin est ): 12.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.259 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 349.5689 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.030 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6174 Log Koc: 3.791 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 = 2.297 (BCF = 198.2) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.379E+006 hours (3.491E+005 days) Half-Life from Model Lake : 9.14E+007 hours (3.808E+006 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.00709 0.641 1000 Water 11.5 900 1000 Soil 80.2 1.8e+003 1000 Sediment 8.25 8.1e+003 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight