Try beta.chemspider
2,4-Dinitro-N-propylaniline
CCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C9H11N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h3-4,6,10H,2,5H2,1H3
VTYSAZUSTIWCND-UHFFFAOYSA-N
CSID:527947, http://www.chemspider.com/Chemical-Structure.527947.html (accessed 15:31, May 23, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.56 (Adapted Stein & Brown method) Melting Pt (deg C): 218.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-013 (Modified Grain method) Subcooled liquid VP: 7.18E-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): 9457 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.923E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -17.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1011 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3947 (weeks-months) Biowin4 (Primary Survey Model) : 3.3046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1915 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4074 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): 9.57E-009 Pa (7.18E-011 mm Hg) Log Koa (Koawin est ): 18.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 313 Octanol/air (Koa) model: 7.89E+005 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 = 13.1400 E-12 cm3/molecule-sec Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.768 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 : 1286 Log Koc: 3.109 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 3.17E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.778E+016 hours (1.157E+015 days) Half-Life from Model Lake : 3.03E+017 hours (1.263E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.63e-009 19.5 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight