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3-(Adamantan-1-yl)-2-hydroxy-5-methylbenzaldehyde
Cc1cc(c(c(c1)C23CC4CC(C2)CC(C4)C3)O)C=O
InChI=1S/C18H22O2/c1-11-2-15(10-19)17(20)16(3-11)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,10,12-14,20H,4-9H2,1H3
OWOMHMMDYAHLEY-UHFFFAOYSA-N
CSID:11308615, http://www.chemspider.com/Chemical-Structure.11308615.html (accessed 15:04, May 11, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.48 (Adapted Stein & Brown method) Melting Pt (deg C): 148.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-007 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.373 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-006 atm-m3/mole Group Method: 1.69E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.955E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -4.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8900 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3934 (weeks-months) Biowin4 (Primary Survey Model) : 3.4720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6646 Biowin6 (MITI Non-Linear Model): 0.4824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4592 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): 0.000499 Pa (3.74E-006 mm Hg) Log Koa (Koawin est ): 10.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00602 Octanol/air (Koa) model: 0.00378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.325 Octanol/air (Koa) model: 0.232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3785 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.345E+004 Log Koc: 4.524 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 = 3.600 (BCF = 3979) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 2.35E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 411.3 hours (17.14 days) Half-Life from Model Lake : 4625 hours (192.7 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.98 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 0.0994 6.36 1000 Water 3.41 900 1000 Soil 34.2 1.8e+003 1000 Sediment 62.3 8.1e+003 0 Persistence Time: 2.66e+003 hr
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