Try beta.chemspider
2,2'-Methylenebis(4-chloro-6-nitrophenol)
c1c(cc(c(c1Cc2cc(cc(c2O)[N+](=O)[O-])Cl)O)[N+](=O)[O-])Cl
InChI=1S/C13H8Cl2N2O6/c14-8-2-6(12(18)10(4-8)16(20)21)1-7-3-9(15)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2
ANQYSXNIMYNRQC-UHFFFAOYSA-N
CSID:2986912, http://www.chemspider.com/Chemical-Structure.2986912.html (accessed 08:26, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.67 (Adapted Stein & Brown method) Melting Pt (deg C): 212.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-012 (Modified Grain method) Subcooled liquid VP: 5.55E-010 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): 0.2247 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-010 atm-m3/mole Group Method: 7.22E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.169E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -7.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1121 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6911 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6135 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7387 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): 7.4E-008 Pa (5.55E-010 mm Hg) Log Koa (Koawin est ): 12.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.5 Octanol/air (Koa) model: 1.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6240 E-12 cm3/molecule-sec Half-Life = 6.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.032 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.122E+005 Log Koc: 5.050 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 = 2.854 (BCF = 714.3) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 4.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+006 hours (1.041E+005 days) Half-Life from Model Lake : 2.726E+007 hours (1.136E+006 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.0825 158 1000 Water 2.96 4.32e+003 1000 Soil 77.9 8.64e+003 1000 Sediment 19.1 3.89e+004 0 Persistence Time: 8.63e+003 hr
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