Try beta.chemspider
- Double-bond stereo
N,N'-[(1Z,3Z)-1,4-Bis(3,4-dihydroxyphenyl)-1,3-butadiene-2,3-diyl]diformamide
c1c(cc(c(c1)O)O)/C=C(\NC=O)/C(=C/c2cc(c(cc2)O)O)/NC=O
InChI=1S/C18H16N2O6/c21-9-19-13(5-11-1-3-15(23)17(25)7-11)14(20-10-22)6-12-2-4-16(24)18(26)8-12/h1-10,23-26H,(H,19,21)(H,20,22)/b13-5-,14-6-
KPWLCIMXGXBDGX-GFIWHYBVSA-N
CSID:17343791, http://www.chemspider.com/Chemical-Structure.17343791.html (accessed 08:41, Apr 30, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.05 (Adapted Stein & Brown method) Melting Pt (deg C): 294.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-018 (Modified Grain method) Subcooled liquid VP: 3.05E-015 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): 795.3 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6136e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.804E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -26.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4614 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5288 (weeks-months) Biowin4 (Primary Survey Model) : 3.9032 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6964 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): 4.07E-013 Pa (3.05E-015 mm Hg) Log Koa (Koawin est ): 28.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E+006 Octanol/air (Koa) model: 1.09E+016 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 = 148.3010 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 3.882E+004 Log Koc: 4.589 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 = 0.592 (BCF = 3.91) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 2.64E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.186E+025 hours (1.744E+024 days) Half-Life from Model Lake : 4.567E+026 hours (1.903E+025 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 1.82e-013 0.208 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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