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3-(3-{3-[Carbamoyl(4-nitrophenyl)amino]phenoxy}propoxy)benzenecarboximidamide
[H]/N=C(/c1cccc(c1)OCCCOc2cccc(c2)N(c3ccc(cc3)[N+](=O)[O-])C(=O)N)\N
InChI=1S/C23H23N5O5/c24-22(25)16-4-1-6-20(14-16)32-12-3-13-33-21-7-2-5-19(15-21)27(23(26)29)17-8-10-18(11-9-17)28(30)31/h1-2,4-11,14-15H,3,12-13H2,(H3,24,25)(H2,26,29)
XUXSLXLOSZGJLM-UHFFFAOYSA-N
CSID:134540, http://www.chemspider.com/Chemical-Structure.134540.html (accessed 23:09, Apr 25, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.01 (Adapted Stein & Brown method) Melting Pt (deg C): 285.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-015 (Modified Grain method) Subcooled liquid VP: 2.33E-012 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): 4.654 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.800E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -18.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4923 Biowin2 (Non-Linear Model) : 0.2001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9201 (months ) Biowin4 (Primary Survey Model) : 3.2451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1753 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0891 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): 3.11E-010 Pa (2.33E-012 mm Hg) Log Koa (Koawin est ): 21.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+003 Octanol/air (Koa) model: 8.32E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8418 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+005 Log Koc: 5.308 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 = 1.562 (BCF = 36.47) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 6.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.973E+017 hours (8.222E+015 days) Half-Life from Model Lake : 2.153E+018 hours (8.97E+016 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 2.56e-008 1.15 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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