Try beta.chemspider
2,5-Dimethyl-4'-nitrobiphenyl
Cc1ccc(c(c1)c2ccc(cc2)[N+](=O)[O-])C
InChI=1S/C14H13NO2/c1-10-3-4-11(2)14(9-10)12-5-7-13(8-6-12)15(16)17/h3-9H,1-2H3
RHLFUEGPBSAOAW-UHFFFAOYSA-N
CSID:534434, http://www.chemspider.com/Chemical-Structure.534434.html (accessed 05:19, Jul 9, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.81 (Adapted Stein & Brown method) Melting Pt (deg C): 223.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-013 (Modified Grain method) Subcooled liquid VP: 3.73E-011 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): 242.2 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.497E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -13.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7482 Biowin2 (Non-Linear Model) : 0.7153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5450 (weeks-months) Biowin4 (Primary Survey Model) : 3.3813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1642 Biowin6 (MITI Non-Linear Model): 0.0868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0132 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): 4.97E-009 Pa (3.73E-011 mm Hg) Log Koa (Koawin est ): 16.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 603 Octanol/air (Koa) model: 3.22E+003 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 = 11.8365 E-12 cm3/molecule-sec Half-Life = 0.904 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.844 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.381E+004 Log Koc: 4.140 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 = 1.201 (BCF = 15.89) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 5.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.608E+012 hours (6.701E+010 days) Half-Life from Model Lake : 1.755E+013 hours (7.311E+011 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.00016 21.7 1000 Water 16.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight