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1-(2,4-Dimethoxyphenyl)-3-(2,4,4-trimethyl-2-pentanyl)urea
CC(C)(C)CC(C)(C)NC(=O)Nc1ccc(cc1OC)OC
InChI=1S/C17H28N2O3/c1-16(2,3)11-17(4,5)19-15(20)18-13-9-8-12(21-6)10-14(13)22-7/h8-10H,11H2,1-7H3,(H2,18,19,20)
NHZBOOWMNYDCDA-UHFFFAOYSA-N
CSID:840114, http://www.chemspider.com/Chemical-Structure.840114.html (accessed 11:57, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.28 (Adapted Stein & Brown method) Melting Pt (deg C): 165.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-007 (Modified Grain method) Subcooled liquid VP: 4.41E-006 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): 1.427 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3701 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 : 1.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.465E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -9.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4967 Biowin2 (Non-Linear Model) : 0.4205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9771 (months ) Biowin4 (Primary Survey Model) : 3.2501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3972 Biowin6 (MITI Non-Linear Model): 0.1183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2937 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): 0.000588 Pa (4.41E-006 mm Hg) Log Koa (Koawin est ): 13.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0051 Octanol/air (Koa) model: 19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.9086 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 729.1 Log Koc: 2.863 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 = 2.803 (BCF = 635.7) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.181E+007 hours (3.825E+006 days) Half-Life from Model Lake : 1.002E+009 hours (4.173E+007 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 6.02e-005 1.25 1000 Water 7.57 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 8.39 1.3e+004 0 Persistence Time: 3.12e+003 hr
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