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Diethyl 3-nitrophenyl phosphate
CCOP(=O)(OCC)Oc1cccc(c1)[N+](=O)[O-]
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3
VXPBWHFHOQMMHT-UHFFFAOYSA-N
CSID:454613, http://www.chemspider.com/Chemical-Structure.454613.html (accessed 08:00, Jun 17, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.05 (Adapted Stein & Brown method) Melting Pt (deg C): 82.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-006 (Modified Grain method) Subcooled liquid VP: 3.33E-005 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): 145.7 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1980.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.331E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -7.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5752 (weeks-months) Biowin4 (Primary Survey Model) : 3.8077 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0069 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6601 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): 0.00444 Pa (3.33E-005 mm Hg) Log Koa (Koawin est ): 9.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000676 Octanol/air (Koa) model: 0.000875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0513 Octanol/air (Koa) model: 0.0654 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9444 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.2 Log Koc: 1.635 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 = 0.034 (BCF = 1.08) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 6.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+006 hours (6.313E+004 days) Half-Life from Model Lake : 1.653E+007 hours (6.887E+005 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00627 6.59 1000 Water 23.7 900 1000 Soil 76.2 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 1.39e+003 hr
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