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1-Phenyl-1,2-dihydro-3H-2,1-benzazaphosphol-3-one 1-oxide
O=C2c1ccccc1P(=O)(N2)c3ccccc3
InChI=1S/C13H10NO2P/c15-13-11-8-4-5-9-12(11)17(16,14-13)10-6-2-1-3-7-10/h1-9H,(H,14,15,16)
BNGSOHISAZVVDS-UHFFFAOYSA-N
CSID:9370960, http://www.chemspider.com/Chemical-Structure.9370960.html (accessed 17:01, May 11, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.01 (Adapted Stein & Brown method) Melting Pt (deg C): 86.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-007 (Modified Grain method) Subcooled liquid VP: 8.21E-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): 3231 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2707.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.090E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -11.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9700 Biowin2 (Non-Linear Model) : 0.9828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6295 (weeks-months) Biowin4 (Primary Survey Model) : 3.7072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.0739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3725 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): 0.000109 Pa (8.21E-007 mm Hg) Log Koa (Koawin est ): 12.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0274 Octanol/air (Koa) model: 0.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.497 Mackay model : 0.687 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2273 E-12 cm3/molecule-sec Half-Life = 1.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.113 (BCF = 1.298) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 7.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+010 hours (5.019E+008 days) Half-Life from Model Lake : 1.314E+011 hours (5.475E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.99e-006 27.8 1000 Water 39.9 900 1000 Soil 60 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.07e+003 hr
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