Try beta.chemspider
- Double-bond stereo
(2E,2'E)-N,N'-1,3-Propanediylbis[3-(4-isopropylphenyl)acrylamide]
CC(c1ccc(cc1)/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(cc2)C(C)C)C
InChI=1S/C27H34N2O2/c1-20(2)24-12-6-22(7-13-24)10-16-26(30)28-18-5-19-29-27(31)17-11-23-8-14-25(15-9-23)21(3)4/h6-17,20-21H,5,18-19H2,1-4H3,(H,28,30)(H,29,31)/b16-10+,17-11+
OBLDMTYLTLTTSH-OTYYAQKOSA-N
CSID:1385630, http://www.chemspider.com/Chemical-Structure.1385630.html (accessed 14:13, May 21, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.33 (Adapted Stein & Brown method) Melting Pt (deg C): 273.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-011 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): 0.03601 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.319E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -11.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0779 Biowin2 (Non-Linear Model) : 0.9734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0160 (months ) Biowin4 (Primary Survey Model) : 3.5176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0590 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7603 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 17.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 5.43E+004 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 = 74.5607 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.8807 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.607 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] 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 : 4.431E+006 Log Koc: 6.647 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 = 3.641 (BCF = 4371) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 4.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+010 hours (1.035E+009 days) Half-Life from Model Lake : 2.711E+011 hours (1.13E+010 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.013 2.73 1000 Water 3.86 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 42.9 1.3e+004 0 Persistence Time: 3.98e+003 hr
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