Try beta.chemspider
1,1,3,3-Tetrabutylurea
CCCCN(CCCC)C(=O)N(CCCC)CCCC
InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
SNDGLCYYBKJSOT-UHFFFAOYSA-N
CSID:19485, http://www.chemspider.com/Chemical-Structure.19485.html (accessed 22:30, May 2, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.26 (Adapted Stein & Brown method) Melting Pt (deg C): 99.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method) Subcooled liquid VP: 0.000105 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): 0.2079 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19978 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 : 2.54E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.529E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -4.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0458 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7638 (days ) Biowin4 (Primary Survey Model) : 4.5136 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4604 Biowin6 (MITI Non-Linear Model): 0.3880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4412 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 10.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.0116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.481 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7572 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.317E+004 Log Koc: 4.365 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 = 2.683 (BCF = 481.9) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 2.54E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3890 hours (162.1 days) Half-Life from Model Lake : 4.257E+004 hours (1774 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 3.01 8.08 1000 Water 22.4 55.9 1000 Soil 56.5 112 1000 Sediment 18 503 0 Persistence Time: 104 hr
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