Try beta.chemspider
- Double-bond stereo
4-Chloro-3,5-dimethylphenyl (2E)-3-[4-(hexyloxy)-3-methoxyphenyl]acrylate
CCCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc2cc(c(c(c2)C)Cl)C
InChI=1S/C24H29ClO4/c1-5-6-7-8-13-28-21-11-9-19(16-22(21)27-4)10-12-23(26)29-20-14-17(2)24(25)18(3)15-20/h9-12,14-16H,5-8,13H2,1-4H3/b12-10+
NYBNZNVDJHSMNJ-ZRDIBKRKSA-N
CSID:12129009, http://www.chemspider.com/Chemical-Structure.12129009.html (accessed 12:49, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.43 (Adapted Stein & Brown method) Melting Pt (deg C): 197.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-009 (Modified Grain method) Subcooled liquid VP: 7.61E-008 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): 0.001121 log Kow used: 7.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.726E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: -6.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0224 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.5961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5964 Biowin6 (MITI Non-Linear Model): 0.2350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7530 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): 1.01E-005 Pa (7.61E-008 mm Hg) Log Koa (Koawin est ): 13.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.296 Octanol/air (Koa) model: 7.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5019 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.1619 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.754E+005 Log Koc: 5.440 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.729E-001 L/mol-sec Kb Half-Life at pH 8: 46.385 days Kb Half-Life at pH 7: 1.270 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.244 (BCF = 1.753e+004) log Kow used: 7.41 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.008E+004 hours (2503 days) Half-Life from Model Lake : 6.556E+005 hours (2.732E+004 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.03 3.81 1000 Water 1.41 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight