2,2'-(Mesitylmethylene)bis(1H-pyrrole)
c1nc(cc1)C(c2cccn2)c3c(cc(cc3C)C)C
InChI=1S/C18H20N2/c1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16/h4-11,18-20H,1-3H3
LMSFUWKGADQXES-UHFFFAOYSA-N
CSID:9955072, http://www.chemspider.com/Chemical-Structure.9955072.html (accessed 20:44, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.87 (Adapted Stein & Brown method) Melting Pt (deg C): 149.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-007 (Modified Grain method) Subcooled liquid VP: 9.37E-006 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): 0.59 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.025E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -8.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8404 Biowin2 (Non-Linear Model) : 0.8268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3155 (weeks-months) Biowin4 (Primary Survey Model) : 3.1922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1060 Biowin6 (MITI Non-Linear Model): 0.0492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1240 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): 0.00125 Pa (9.37E-006 mm Hg) Log Koa (Koawin est ): 13.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0024 Octanol/air (Koa) model: 8.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0798 Mackay model : 0.161 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3480 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.785E+005 Log Koc: 5.762 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 = 3.378 (BCF = 2387) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.432E+006 hours (2.68E+005 days) Half-Life from Model Lake : 7.017E+007 hours (2.924E+006 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.000863 1.27 1000 Water 6.61 900 1000 Soil 64.9 1.8e+003 1000 Sediment 28.5 8.1e+003 0 Persistence Time: 2.49e+003 hr
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