Try beta.chemspider
1,1'-[Methylenebis(2-ethyl-6-methyl-4,1-phenylene)]bis(1H-pyrrole-2,5-dione)
O=C1\C=C/C(=O)N1c2c(cc(cc2CC)Cc3cc(c(c(c3)C)N4C(=O)\C=C/C4=O)CC)C
InChI=1S/C27H26N2O4/c1-5-20-14-18(11-16(3)26(20)28-22(30)7-8-23(28)31)13-19-12-17(4)27(21(6-2)15-19)29-24(32)9-10-25(29)33/h7-12,14-15H,5-6,13H2,1-4H3
YNSSPVZNXLACMW-UHFFFAOYSA-N
CSID:9125524, http://www.chemspider.com/Chemical-Structure.9125524.html (accessed 06:42, Jun 13, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.08 (Adapted Stein & Brown method) Melting Pt (deg C): 330.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-018 (Modified Grain method) Subcooled liquid VP: 6.2E-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): 0.3429 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00045808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -14.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8102 Biowin2 (Non-Linear Model) : 0.4038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8470 (months ) Biowin4 (Primary Survey Model) : 2.8666 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6301 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1078 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): 8.27E-013 Pa (6.2E-015 mm Hg) Log Koa (Koawin est ): 19.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E+006 Octanol/air (Koa) model: 4.33E+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 = 40.8034 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.146 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 3.936E+006 Log Koc: 6.595 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 = 2.623 (BCF = 419.5) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.247E+013 hours (1.77E+012 days) Half-Life from Model Lake : 4.633E+014 hours (1.93E+013 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.035 5.82 1000 Water 9.1 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 5.89 1.3e+004 0 Persistence Time: 2.57e+003 hr
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