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1-Dodecyl-3-(1-naphthyl)urea
CCCCCCCCCCCCNC(=O)Nc1cccc2c1cccc2
InChI=1S/C23H34N2O/c1-2-3-4-5-6-7-8-9-10-13-19-24-23(26)25-22-18-14-16-20-15-11-12-17-21(20)22/h11-12,14-18H,2-10,13,19H2,1H3,(H2,24,25,26)
VLLWHDCFZRFUKD-UHFFFAOYSA-N
CSID:2931911, http://www.chemspider.com/Chemical-Structure.2931911.html (accessed 14:50, Jun 16, 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) = 7.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.48 (Adapted Stein & Brown method) Melting Pt (deg C): 214.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-008 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): 0.001399 log Kow used: 7.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025587 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 : 9.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.736E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.75 (KowWin est) Log Kaw used: -7.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.4546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7140 (weeks-months) Biowin4 (Primary Survey Model) : 3.6053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2589 Biowin6 (MITI Non-Linear Model): 0.1067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0567 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): 2.81E-006 Pa (2.11E-008 mm Hg) Log Koa (Koawin est ): 15.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.7437 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.442E+006 Log Koc: 6.388 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 = 2.282 (BCF = 191.3) log Kow used: 7.75 (estimated) Volatilization from Water: Henry LC: 9.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.132E+006 hours (4.716E+004 days) Half-Life from Model Lake : 1.235E+007 hours (5.145E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0155 1.17 1000 Water 1.9 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.18e+003 hr
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