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N-(3-Chloro-4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
Cc1nc2c(c(n1)Nc3ccc(c(c3)Cl)OC)CCC2
InChI=1S/C15H16ClN3O/c1-9-17-13-5-3-4-11(13)15(18-9)19-10-6-7-14(20-2)12(16)8-10/h6-8H,3-5H2,1-2H3,(H,17,18,19)
JPJXHXHYHAFZDE-UHFFFAOYSA-N
CSID:20312965, http://www.chemspider.com/Chemical-Structure.20312965.html (accessed 16:04, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.30 (Adapted Stein & Brown method) Melting Pt (deg C): 164.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-007 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 9.105 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.482E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -9.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4893 Biowin2 (Non-Linear Model) : 0.2594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9346 (months ) Biowin4 (Primary Survey Model) : 3.0275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1313 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7672 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): 0.00129 Pa (9.67E-006 mm Hg) Log Koa (Koawin est ): 12.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 1.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0775 Mackay model : 0.157 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3404 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2396 Log Koc: 3.380 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 = 2.176 (BCF = 149.8) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.085E+007 hours (2.119E+006 days) Half-Life from Model Lake : 5.547E+008 hours (2.311E+007 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000103 1.26 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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