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1-(3-Methoxypropyl)-3-(4-nitrophenyl)urea
COCCCNC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C11H15N3O4/c1-18-8-2-7-12-11(15)13-9-3-5-10(6-4-9)14(16)17/h3-6H,2,7-8H2,1H3,(H2,12,13,15)
FNJAPOQSGPPNDK-UHFFFAOYSA-N
CSID:2227613, http://www.chemspider.com/Chemical-Structure.2227613.html (accessed 20:30, Apr 30, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.49 (Adapted Stein & Brown method) Melting Pt (deg C): 169.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 5.17E-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): 679 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.098E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -11.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0254 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4612 (weeks-months) Biowin4 (Primary Survey Model) : 3.3642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0459 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0186 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): 0.000689 Pa (5.17E-006 mm Hg) Log Koa (Koawin est ): 13.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00435 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.258 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8998 E-12 cm3/molecule-sec Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.11 Log Koc: 1.493 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 = 0.674 (BCF = 4.721) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 3.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.588E+010 hours (1.078E+009 days) Half-Life from Model Lake : 2.823E+011 hours (1.176E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 4.5e-007 11.2 1000 Water 27.3 900 1000 Soil 72.6 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.31e+003 hr
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