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- Double-bond stereo
(2E)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-5-yn-1-ylidene]succinaldehyde
C/C(=C\C\C=C(/CC=O)C=O)C#C\C=C(/C)C
InChI=1S/C15H18O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h6,8-9,11-12H,5,10H2,1-3H3/b14-8+,15-9+
QRFWLZGUPBROQW-VOMDNODZSA-N
CSID:10472043, http://www.chemspider.com/Chemical-Structure.10472043.html (accessed 00:34, Jun 15, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.79 (Adapted Stein & Brown method) Melting Pt (deg C): 103.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000175 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): 28.91 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1078.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -5.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2072 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7349 (weeks-months) Biowin4 (Primary Survey Model) : 3.9087 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9684 Biowin6 (MITI Non-Linear Model): 0.9143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6739 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): 0.0233 Pa (0.000175 mm Hg) Log Koa (Koawin est ): 8.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: 0.000202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00462 Mackay model : 0.0102 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.6740 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.473 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.973499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.722 Hrs Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 337.4 Log Koc: 2.528 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 = 2.024 (BCF = 105.6) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8628 hours (359.5 days) Half-Life from Model Lake : 9.425E+004 hours (3927 days) Removal In Wastewater Treatment: Total removal: 13.98 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0243 0.554 1000 Water 17.9 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 1.07e+003 hr
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