- Double-bond stereo
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(4-hydroxy-3-methoxyphenyl)acrylamide]
COc1c(ccc(c1)/C=C/C(=O)NCCCCNC(=O)/C=C/c2cc(c(cc2)O)OC)O
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+
CHEMZHJQHCVLFI-MKICQXMISA-N
CSID:4479465, http://www.chemspider.com/Chemical-Structure.4479465.html (accessed 08:48, Apr 19, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.29 (Adapted Stein & Brown method) Melting Pt (deg C): 307.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-019 (Modified Grain method) Subcooled liquid VP: 4.07E-016 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): 40.34 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1566.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.994E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -22.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4536 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1138 (months ) Biowin4 (Primary Survey Model) : 3.8567 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4464 Biowin6 (MITI Non-Linear Model): 0.0993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7040 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): 5.43E-014 Pa (4.07E-016 mm Hg) Log Koa (Koawin est ): 24.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+007 Octanol/air (Koa) model: 7.62E+011 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 = 118.8720 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 124.1920 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.080 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 4.641E+005 Log Koc: 5.667 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 = 0.767 (BCF = 5.852) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 6.41E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917E+021 hours (7.988E+019 days) Half-Life from Model Lake : 2.091E+022 hours (8.714E+020 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 2.51e-008 1.85 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight