2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyde
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)C=O
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3
RRIQVLZDOZPJTH-UHFFFAOYSA-N
CSID:599518, http://www.chemspider.com/Chemical-Structure.599518.html (accessed 03:40, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.36 (Adapted Stein & Brown method) Melting Pt (deg C): 108.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-005 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 1.16 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-005 atm-m3/mole Group Method: 1.65E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.226E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -3.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6686 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3358 (weeks-months) Biowin4 (Primary Survey Model) : 3.4391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6447 Biowin6 (MITI Non-Linear Model): 0.5368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2974 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 9.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.000347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3264 E-12 cm3/molecule-sec Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2808 Log Koc: 3.448 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 = 3.336 (BCF = 2168) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 78.17 hours (3.257 days) Half-Life from Model Lake : 981.1 hours (40.88 days) Removal In Wastewater Treatment: Total removal: 91.28 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.49 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.223 12 1000 Water 4.91 900 1000 Soil 38.9 1.8e+003 1000 Sediment 56 8.1e+003 0 Persistence Time: 2.24e+003 hr
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