Try beta.chemspider
5-Nitro-2-phenyl-2,3-dihydro-1H-1,3,2-benzodiazaphosphole 2-oxide
c1ccc(cc1)P2(=O)Nc3ccc(cc3N2)[N+](=O)[O-]
InChI=1S/C12H10N3O3P/c16-15(17)9-6-7-11-12(8-9)14-19(18,13-11)10-4-2-1-3-5-10/h1-8H,(H2,13,14,18)
XKBYSBAGIXIINZ-UHFFFAOYSA-N
CSID:2613011, http://www.chemspider.com/Chemical-Structure.2613011.html (accessed 18:33, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.53 (Adapted Stein & Brown method) Melting Pt (deg C): 86.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-007 (Modified Grain method) Subcooled liquid VP: 7.97E-007 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): 4030 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1165.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.842E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -12.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4396 Biowin2 (Non-Linear Model) : 0.1668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.3472 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2284 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0768 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): 0.000106 Pa (7.97E-007 mm Hg) Log Koa (Koawin est ): 12.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.505 Mackay model : 0.693 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6844 E-12 cm3/molecule-sec Half-Life = 1.001 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.67 Log Koc: 1.166 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: 0.28 (estimated) Volatilization from Water: Henry LC: 7.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+011 hours (5.765E+009 days) Half-Life from Model Lake : 1.509E+012 hours (6.289E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.01e-007 24 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight