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- 2 of 3 defined stereocentres
1-[(1S)-3-{[(4R)-2-Amino-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]methyl}cyclohexyl]-3-phenylurea
O=C1N(C(=N/[C@]1(CCC2CCCCC2)CC4CCC[C@H](NC(=O)Nc3ccccc3)C4)\N)C
InChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/t20?,22-,26+/m0/s1
CVMRAJSOLFSMNH-CPNSHCRNSA-N
CSID:9950057, http://www.chemspider.com/Chemical-Structure.9950057.html (accessed 07:35, Apr 23, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.62 (Adapted Stein & Brown method) Melting Pt (deg C): 278.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-015 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 0.003546 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1431 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 : 1.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.582E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -17.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6859 Biowin2 (Non-Linear Model) : 0.3395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9524 (months ) Biowin4 (Primary Survey Model) : 3.2501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0385 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2884 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): 7.95E-010 Pa (5.96E-012 mm Hg) Log Koa (Koawin est ): 23.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E+003 Octanol/air (Koa) model: 1.1E+011 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 = 122.5606 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.047 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 : 2.505E+005 Log Koc: 5.399 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 = 4.350 (BCF = 2.237e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 1.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.298E+015 hours (2.624E+014 days) Half-Life from Model Lake : 6.87E+016 hours (2.863E+015 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 1.36e-007 2.09 1000 Water 1.54 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 5.89e+003 hr
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