Try beta.chemspider
2-[4-(3,4-Dimethoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-5-[(4-nitrobenzyl)oxy]phenol
Cc1c(c([nH]n1)c2ccc(cc2O)OCc3ccc(cc3)N(=O)=O)c4ccc(c(c4)OC)OC
InChI=1S/C25H23N3O6/c1-15-24(17-6-11-22(32-2)23(12-17)33-3)25(27-26-15)20-10-9-19(13-21(20)29)34-14-16-4-7-18(8-5-16)28(30)31/h4-13,29H,14H2,1-3H3,(H,26,27)
PZJFLLAYJOBMLH-UHFFFAOYSA-N
CSID:21343805, http://www.chemspider.com/Chemical-Structure.21343805.html (accessed 17:51, Jul 27, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.13 (Adapted Stein & Brown method) Melting Pt (deg C): 295.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-017 (Modified Grain method) Subcooled liquid VP: 3.37E-014 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): 0.1264 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.556E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -17.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.8982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8169 (months ) Biowin4 (Primary Survey Model) : 3.2761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1297 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2558 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): 4.49E-012 Pa (3.37E-014 mm Hg) Log Koa (Koawin est ): 22.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+005 Octanol/air (Koa) model: 2.96E+009 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 = 207.6326 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 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 : 2.907E+006 Log Koc: 6.463 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 = 3.077 (BCF = 1194) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.623E+015 hours (3.176E+014 days) Half-Life from Model Lake : 8.316E+016 hours (3.465E+015 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 3.85e-005 1.24 1000 Water 6.5 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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