Try beta.chemspider
2,5-Bis(2-methyl-2-propanyl)furan
CC(C)(C)c1ccc(o1)C(C)(C)C
InChI=1S/C12H20O/c1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-8H,1-6H3
LHCFPVDATVVDLD-UHFFFAOYSA-N
CSID:121978, http://www.chemspider.com/Chemical-Structure.121978.html (accessed 15:09, Apr 26, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.11 (Adapted Stein & Brown method) Melting Pt (deg C): 12.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods) BP (exp database): 210 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.062 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.508E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: 0.165 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2939 Biowin2 (Non-Linear Model) : 0.0475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3765 (weeks-months) Biowin4 (Primary Survey Model) : 3.2807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3299 Biowin6 (MITI Non-Linear Model): 0.1788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5007 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): 26.8 Pa (0.201 mm Hg) Log Koa (Koawin est ): 5.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-007 Octanol/air (Koa) model: 2.54E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-006 Mackay model : 8.96E-006 Octanol/air (Koa) model: 2.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0459 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4569 Log Koc: 3.660 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 = 3.290 (BCF = 1949) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 0.0358 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392 hours Half-Life from Model Lake : 127.8 hours (5.324 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.97 percent Total biodegradation: 0.28 percent Total sludge adsorption: 58.43 percent Total to Air: 37.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.185 2.38 1000 Water 7.44 900 1000 Soil 67.4 1.8e+003 1000 Sediment 25 8.1e+003 0 Persistence Time: 1.02e+003 hr
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