Try beta.chemspider
4,4'-[(3-Nitrophenyl)methylene]dimorpholine
c1cc(cc(c1)[N+](=O)[O-])C(N2CCOCC2)N3CCOCC3
InChI=1S/C15H21N3O4/c19-18(20)14-3-1-2-13(12-14)15(16-4-8-21-9-5-16)17-6-10-22-11-7-17/h1-3,12,15H,4-11H2
OKDOZIOORNWBOI-UHFFFAOYSA-N
CSID:670116, http://www.chemspider.com/Chemical-Structure.670116.html (accessed 14:03, Jun 16, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.27 (Adapted Stein & Brown method) Melting Pt (deg C): 172.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 5.368e+004 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.965E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -11.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8091 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 2.7004 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3756 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3509 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): 0.000527 Pa (3.95E-006 mm Hg) Log Koa (Koawin est ): 11.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0057 Octanol/air (Koa) model: 0.0583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.171 Mackay model : 0.313 Octanol/air (Koa) model: 0.824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.8328 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.120 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 272.9 Log Koc: 2.436 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: -0.08 (estimated) Volatilization from Water: Henry LC: 8.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199E+010 hours (4.996E+008 days) Half-Life from Model Lake : 1.308E+011 hours (5.45E+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 1.25e-006 0.571 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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