Try beta.chemspider
1-[4-(4-amino-6-methyl-thieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea
Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)c3c(sc4c3c(ncn4)N)C)C
InChI=1S/C22H21N5OS/c1-12-8-13(2)10-17(9-12)27-22(28)26-16-6-4-15(5-7-16)18-14(3)29-21-19(18)20(23)24-11-25-21/h4-11H,1-3H3,(H2,23,24,25)(H2,26,27,28)
NWAUBAGBGOPJLF-UHFFFAOYSA-N
CSID:5022403, http://www.chemspider.com/Chemical-Structure.5022403.html (accessed 05:58, Jun 4, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.59 (Adapted Stein & Brown method) Melting Pt (deg C): 278.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-015 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 0.06987 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.158E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -17.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4857 Biowin2 (Non-Linear Model) : 0.0523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9480 (months ) Biowin4 (Primary Survey Model) : 2.9516 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4559 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3205 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): 7.96E-010 Pa (5.97E-012 mm Hg) Log Koa (Koawin est ): 22.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E+003 Octanol/air (Koa) model: 1.33E+010 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 = 400.4080 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.233 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 : 2.244E+005 Log Koc: 5.351 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 = 3.466 (BCF = 2922) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 1.16E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.014E+016 hours (4.224E+014 days) Half-Life from Model Lake : 1.106E+017 hours (4.609E+015 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 1.13e-007 0.641 1000 Water 4.43 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 4.13e+003 hr
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