Diethyl 4-nitrophenyl phosphate
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
WYMSBXTXOHUIGT-UHFFFAOYSA-N
CSID:9026, http://www.chemspider.com/Chemical-Structure.9026.html (accessed 19:36, Mar 28, 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 Log Kow (Exper. database match) = 1.98 Exper. Ref: Sangster (1994) 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): 2.84E-008 (Modified Grain method) MP (exp database): 300 deg C VP (exp database): 1.10E-06 mm Hg at 25 deg C Subcooled liquid VP: 0.000577 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 141.7 log Kow used: 1.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3640 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1980.9 mg/L Wat Sol (Exper. database match) = 3640.00 Exper. Ref: BOWMAN,BT & SANS,WW (1983A) 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 Exper Database: 1.09E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.257E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (exp database) Log Kaw used: -8.351 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.331 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): 0.0769 Pa (0.000577 mm Hg) Log Koa (Koawin est ): 10.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.9E-005 Octanol/air (Koa) model: 0.00526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00311 Octanol/air (Koa) model: 0.296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0802 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00226 (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 = 0.045 (BCF = 1.108) log Kow used: 1.98 (expkow database) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.911E+006 hours (3.713E+005 days) Half-Life from Model Lake : 9.721E+007 hours (4.05E+006 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.00967 6.57 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 1.38e+003 hr
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