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- Double-bond stereo
(2E)-2-[4-Methoxy-3-(3-methoxypropoxy)benzylidene]-3-methylbutanoic acid
CC(C)/C(=C\c1ccc(c(c1)OCCCOC)OC)/C(=O)O
InChI=1S/C17H24O5/c1-12(2)14(17(18)19)10-13-6-7-15(21-4)16(11-13)22-9-5-8-20-3/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,19)/b14-10+
VPJJDEYLAURBLW-GXDHUFHOSA-N
CSID:17628009, http://www.chemspider.com/Chemical-Structure.17628009.html (accessed 13:03, Apr 25, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.54 (Adapted Stein & Brown method) Melting Pt (deg C): 153.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-007 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 34.79 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.111E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -9.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5899 Biowin2 (Non-Linear Model) : 0.5842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7574 (weeks ) Biowin4 (Primary Survey Model) : 3.9329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4979 Biowin6 (MITI Non-Linear Model): 0.2595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3557 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): 0.000491 Pa (3.68E-006 mm Hg) Log Koa (Koawin est ): 13.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00611 Octanol/air (Koa) model: 5.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.328 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3338 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.878 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.29 Log Koc: 1.899 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 = 0.500 (BCF = 3.162) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.985E+008 hours (1.66E+007 days) Half-Life from Model Lake : 4.347E+009 hours (1.811E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 5.7e-005 1.31 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.578 3.24e+003 0 Persistence Time: 783 hr
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