- Double-bond stereo
7-[(7-Hydroxyheptyl)amino]heptyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate
O=C(OCCCCCCCNCCCCCCCO)\C=C\c1cc(OC)c(OC)c(OC)c1
InChI=1S/C26H43NO6/c1-30-23-20-22(21-24(31-2)26(23)32-3)14-15-25(29)33-19-13-9-5-7-11-17-27-16-10-6-4-8-12-18-28/h14-15,20-21,27-28H,4-13,16-19H2,1-3H3/b15-14+
DGLGLPJAYJJDFF-CCEZHUSRSA-N
CSID:9837441, http://www.chemspider.com/Chemical-Structure.9837441.html (accessed 19:59, Apr 18, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.61 (Adapted Stein & Brown method) Melting Pt (deg C): 235.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-014 (Modified Grain method) Subcooled liquid VP: 5.54E-012 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): 0.366 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-016 atm-m3/mole Group Method: 1.31E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.938E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -14.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4083 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3204 (weeks-months) Biowin4 (Primary Survey Model) : 3.8090 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1726 Biowin6 (MITI Non-Linear Model): 0.9299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6393 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): 7.39E-010 Pa (5.54E-012 mm Hg) Log Koa (Koawin est ): 19.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E+003 Octanol/air (Koa) model: 5.52E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.5943 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 322.2543 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.097 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.898 Min (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 = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.086E+004 Log Koc: 4.850 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec Kb Half-Life at pH 8: 2.285 years Kb Half-Life at pH 7: 22.845 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.724 (BCF = 53) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.31E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.644E+010 hours (4.018E+009 days) Half-Life from Model Lake : 1.052E+012 hours (4.384E+010 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.00974 0.779 1000 Water 7.69 900 1000 Soil 59.8 1.8e+003 1000 Sediment 32.5 8.1e+003 0 Persistence Time: 2.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight