4,4,4',4'-Tetramethyl-3,3',4,4'-tetrahydro-2,2'-spirobi[chromene]-7,7'-diol
CC1(CC2(CC(c3ccc(cc3O2)O)(C)C)Oc4c1ccc(c4)O)C
InChI=1S/C21H24O4/c1-19(2)11-21(24-17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)25-21/h5-10,22-23H,11-12H2,1-4H3
BWQOXWHQZXVXSD-UHFFFAOYSA-N
CSID:514762, http://www.chemspider.com/Chemical-Structure.514762.html (accessed 05:27, Mar 29, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.50 (Adapted Stein & Brown method) Melting Pt (deg C): 192.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-010 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.02583 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.017E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -12.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5291 Biowin2 (Non-Linear Model) : 0.3360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8070 (months ) Biowin4 (Primary Survey Model) : 3.1299 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5116 Biowin6 (MITI Non-Linear Model): 0.2295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7800 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 19.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 3.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.9909 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.21E+005 Log Koc: 5.506 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 = 4.747 (BCF = 5.579e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 1.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.568E+010 hours (2.32E+009 days) Half-Life from Model Lake : 6.074E+011 hours (2.531E+010 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 4.94e-006 1.23 1000 Water 1.28 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 6.12e+003 hr
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