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4-(4-Nitrophenyl)-1,3-dioxan-5-ol
c1cc(ccc1C2C(COCO2)O)[N+](=O)[O-]
InChI=1S/C10H11NO5/c12-9-5-15-6-16-10(9)7-1-3-8(4-2-7)11(13)14/h1-4,9-10,12H,5-6H2
JEAGEBJAKVKMBE-UHFFFAOYSA-N
CSID:2195511, http://www.chemspider.com/Chemical-Structure.2195511.html (accessed 01:42, May 3, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.57 (Adapted Stein & Brown method) Melting Pt (deg C): 129.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-007 (Modified Grain method) Subcooled liquid VP: 2.77E-006 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): 1.086e+004 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1335e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.821E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -10.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2007 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6745 (weeks-months) Biowin4 (Primary Survey Model) : 3.5244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0937 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3089 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): 0.000369 Pa (2.77E-006 mm Hg) Log Koa (Koawin est ): 10.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00812 Octanol/air (Koa) model: 0.0219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.394 Octanol/air (Koa) model: 0.637 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9728 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.31 (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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (estimated) Volatilization from Water: Henry LC: 3.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.547E+009 hours (1.061E+008 days) Half-Life from Model Lake : 2.778E+010 hours (1.158E+009 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 6.38e-006 7.14 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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