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- Double-bond stereo
3-[(E)-2-(2-Methylphenyl)vinyl]-5-(2-methyl-2-propanyl)benzaldehyde
Cc1ccccc1/C=C/c2cc(cc(c2)C(C)(C)C)C=O
InChI=1S/C20H22O/c1-15-7-5-6-8-18(15)10-9-16-11-17(14-21)13-19(12-16)20(2,3)4/h5-14H,1-4H3/b10-9+
YRNPCCCAUWPXNA-MDZDMXLPSA-N
CSID:4483503, http://www.chemspider.com/Chemical-Structure.4483503.html (accessed 03:50, May 8, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.86 (Adapted Stein & Brown method) Melting Pt (deg C): 131.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-005 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): 0.03117 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-007 atm-m3/mole Group Method: 6.00E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.963E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -4.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7704 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3193 (weeks-months) Biowin4 (Primary Survey Model) : 3.4207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4755 Biowin6 (MITI Non-Linear Model): 0.2488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8011 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 11.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.0342 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.732 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7500 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.3500 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.453 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.852E+004 Log Koc: 4.686 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 = 4.458 (BCF = 2.868e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 6E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1630 hours (67.91 days) Half-Life from Model Lake : 1.792E+004 hours (746.7 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.0206 1.29 1000 Water 2.39 900 1000 Soil 29.8 1.8e+003 1000 Sediment 67.8 8.1e+003 0 Persistence Time: 2.93e+003 hr
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