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1-(3,4-Dichlorophenyl)-3-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]urea
Cc1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)N3CCN(CC3)C
InChI=1S/C19H22Cl2N4O/c1-13-11-15(25-9-7-24(2)8-10-25)4-6-18(13)23-19(26)22-14-3-5-16(20)17(21)12-14/h3-6,11-12H,7-10H2,1-2H3,(H2,22,23,26)
FOKWQRYPOMEUNR-UHFFFAOYSA-N
CSID:11083402, http://www.chemspider.com/Chemical-Structure.11083402.html (accessed 05:57, Jun 5, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.15 (Adapted Stein & Brown method) Melting Pt (deg C): 222.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-011 (Modified Grain method) Subcooled liquid VP: 7.98E-009 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): 0.4238 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05804 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 : 3.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.510E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -13.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1604 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3323 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3051 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4452 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6221 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): 1.06E-006 Pa (7.98E-009 mm Hg) Log Koa (Koawin est ): 18.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 7.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.1369 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.831 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.062E+004 Log Koc: 4.906 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 = 2.817 (BCF = 655.5) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 3.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.734E+012 hours (1.556E+011 days) Half-Life from Model Lake : 4.073E+013 hours (1.697E+012 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 8.03e-008 0.828 1000 Water 3.5 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 6.31 3.89e+004 0 Persistence Time: 8.67e+003 hr
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