Try beta.chemspider
1-(2,5-Dimethylphenyl)-3-[4-({4-methyl-6-[(4-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]urea
Cc1ccc(cc1)Nc2cc(nc(n2)Nc3ccc(cc3)NC(=O)Nc4cc(ccc4C)C)C
InChI=1S/C27H28N6O/c1-17-6-9-21(10-7-17)29-25-16-20(4)28-26(33-25)30-22-11-13-23(14-12-22)31-27(34)32-24-15-18(2)5-8-19(24)3/h5-16H,1-4H3,(H2,31,32,34)(H2,28,29,30,33)
YWIMXPWTVABPME-UHFFFAOYSA-N
CSID:21080088, http://www.chemspider.com/Chemical-Structure.21080088.html (accessed 18:51, May 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.45 (Adapted Stein & Brown method) Melting Pt (deg C): 281.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-015 (Modified Grain method) Subcooled liquid VP: 4.18E-012 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): 0.01062 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015878 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 : 1.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -15.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2833 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6298 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7039 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6852 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3518 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): 5.57E-010 Pa (4.18E-012 mm Hg) Log Koa (Koawin est ): 21.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E+003 Octanol/air (Koa) model: 5.12E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.41E+006 Log Koc: 6.644 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 = 3.926 (BCF = 8435) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+014 hours (4.325E+012 days) Half-Life from Model Lake : 1.132E+015 hours (4.718E+013 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 5.39e-006 1.28 1000 Water 1.19 4.32e+003 1000 Soil 60.5 8.64e+003 1000 Sediment 38.3 3.89e+004 0 Persistence Time: 1.3e+004 hr
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