1-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)-3-phenylurea
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)c4ccccc4NC(=O)Nc5ccccc5
InChI=1S/C31H30N4O2/c36-30(27-18-10-11-19-28(27)33-31(37)32-26-16-8-3-9-17-26)35-22-20-34(21-23-35)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2,(H2,32,33,37)
JNPPJZFENAUVGW-UHFFFAOYSA-N
CSID:4129470, http://www.chemspider.com/Chemical-Structure.4129470.html (accessed 03:40, Apr 20, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.17 (Adapted Stein & Brown method) Melting Pt (deg C): 299.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-016 (Modified Grain method) Subcooled liquid VP: 3.91E-013 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): 0.02701 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.078E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -19.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9031 Biowin2 (Non-Linear Model) : 0.8708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8720 (months ) Biowin4 (Primary Survey Model) : 3.0720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4803 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4122 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): 5.21E-011 Pa (3.91E-013 mm Hg) Log Koa (Koawin est ): 25.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E+004 Octanol/air (Koa) model: 2.56E+012 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 = 220.6268 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 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 : 5.933E+006 Log Koc: 6.773 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 = 3.343 (BCF = 2200) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 4.16E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.117E+018 hours (1.299E+017 days) Half-Life from Model Lake : 3.401E+019 hours (1.417E+018 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 7.56e-009 1.16 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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