Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-2-Ammonio-3-(3,5-dinitro-4-oxidophenyl)propanoate
c1c(cc(c(c1[N+](=O)[O-])[O-])[N+](=O)[O-])C[C@H](C(=O)[O-])[NH3+]
InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m1/s1
SAZOSDSFLRXREA-RXMQYKEDSA-M
CSID:1279266, http://www.chemspider.com/Chemical-Structure.1279266.html (accessed 14:59, 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) = -1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.65 (Adapted Stein & Brown method) Melting Pt (deg C): 306.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-012 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 3225 log Kow used: -1.55 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8330 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1434.7 mg/L Wat Sol (Exper. database match) = 8330.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols (dinitro)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.673E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.55 (KowWin est) Log Kaw used: -13.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4054 Biowin2 (Non-Linear Model) : 0.0678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6313 (weeks-months) Biowin4 (Primary Survey Model) : 3.6397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2811 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3742 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): 6.25E-007 Pa (4.69E-009 mm Hg) Log Koa (Koawin est ): 12.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8 Octanol/air (Koa) model: 0.274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4780 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134.6 Log Koc: 2.129 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: -1.55 (estimated) Volatilization from Water: Henry LC: 6.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.563E+012 hours (6.511E+010 days) Half-Life from Model Lake : 1.705E+013 hours (7.103E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.88e-006 6.5 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight