Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
GNLAGGCSJGJECE-INIZCTEOSA-N
CSID:393433, http://www.chemspider.com/Chemical-Structure.393433.html (accessed 22:42, Jun 26, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.51 (Adapted Stein & Brown method) Melting Pt (deg C): 240.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 30.91 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.233E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -16.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2129 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3723 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5720 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5303 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4201 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): 3.39E-010 Pa (2.54E-012 mm Hg) Log Koa (Koawin est ): 19.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+003 Octanol/air (Koa) model: 2.12E+007 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 = 296.6340 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.962 Min 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 : 9889 Log Koc: 3.995 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 = 1.086 (BCF = 12.18) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 4.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.031E+015 hours (1.263E+014 days) Half-Life from Model Lake : 3.307E+016 hours (1.378E+015 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 4.54e-007 0.865 1000 Water 5.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.92e+003 hr
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