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1,1'-(1,3-Propanediyl)bis[3-(3-chlorophenyl)urea]
c1cc(cc(c1)Cl)NC(=O)NCCCNC(=O)Nc2cccc(c2)Cl
InChI=1S/C17H18Cl2N4O2/c18-12-4-1-6-14(10-12)22-16(24)20-8-3-9-21-17(25)23-15-7-2-5-13(19)11-15/h1-2,4-7,10-11H,3,8-9H2,(H2,20,22,24)(H2,21,23,25)
QQPNIOFXHOWBEV-UHFFFAOYSA-N
CSID:1298202, http://www.chemspider.com/Chemical-Structure.1298202.html (accessed 19:13, May 21, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.53 (Adapted Stein & Brown method) Melting Pt (deg C): 239.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-012 (Modified Grain method) Subcooled liquid VP: 8.78E-010 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): 2.347 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16528 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 : 1.62E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.913E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -19.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2012 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9434 (months ) Biowin4 (Primary Survey Model) : 2.9670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1958 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6539 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): 1.17E-007 Pa (8.78E-010 mm Hg) Log Koa (Koawin est ): 22.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 2.23E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8498 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.404E+004 Log Koc: 4.147 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 = 2.213 (BCF = 163.4) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.62E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.057E+017 hours (2.94E+016 days) Half-Life from Model Lake : 7.698E+018 hours (3.208E+017 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.24e-011 3.52 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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