Try beta.chemspider
N-(2,5-Dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzamide
COc1ccc(c(c1)NC(=O)c2cc(c(cc2[N+](=O)[O-])OC)OC)OC
InChI=1S/C17H18N2O7/c1-23-10-5-6-14(24-2)12(7-10)18-17(20)11-8-15(25-3)16(26-4)9-13(11)19(21)22/h5-9H,1-4H3,(H,18,20)
GIRPOJOFUQRBDZ-UHFFFAOYSA-N
CSID:950576, http://www.chemspider.com/Chemical-Structure.950576.html (accessed 13:39, May 4, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.78 (Adapted Stein & Brown method) Melting Pt (deg C): 226.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-011 (Modified Grain method) Subcooled liquid VP: 5.09E-009 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): 66.58 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.549E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -14.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0078 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9422 (months ) Biowin4 (Primary Survey Model) : 3.7305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3969 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0292 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): 6.79E-007 Pa (5.09E-009 mm Hg) Log Koa (Koawin est ): 16.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.42 Octanol/air (Koa) model: 5.86E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2514 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2210 Log Koc: 3.344 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 = 0.656 (BCF = 4.529) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 5.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.889E+013 hours (7.871E+011 days) Half-Life from Model Lake : 2.061E+014 hours (8.586E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.25e-007 2.08 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight