Try beta.chemspider
N-(4-Methoxyphenyl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
Cc1c(c2nc3c(c(n2n1)Nc4ccc(cc4)OC)CCC3)c5ccccc5
InChI=1S/C23H22N4O/c1-15-21(16-7-4-3-5-8-16)23-25-20-10-6-9-19(20)22(27(23)26-15)24-17-11-13-18(28-2)14-12-17/h3-5,7-8,11-14,24H,6,9-10H2,1-2H3
JJAKFXXQFONXPO-UHFFFAOYSA-N
CSID:1534655, http://www.chemspider.com/Chemical-Structure.1534655.html (accessed 16:11, May 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.40 (Adapted Stein & Brown method) Melting Pt (deg C): 227.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-011 (Modified Grain method) Subcooled liquid VP: 4.37E-009 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): 0.06988 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.058E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -12.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7614 Biowin2 (Non-Linear Model) : 0.8348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9849 (months ) Biowin4 (Primary Survey Model) : 3.0813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3283 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7193 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): 5.83E-007 Pa (4.37E-009 mm Hg) Log Koa (Koawin est ): 18.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.15 Octanol/air (Koa) model: 4.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.4988 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.092 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.801E+004 Log Koc: 4.580 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 = 3.649 (BCF = 4457) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 6.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.758E+011 hours (7.325E+009 days) Half-Life from Model Lake : 1.918E+012 hours (7.991E+010 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 5.83e-006 0.77 1000 Water 3.46 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.58e+003 hr
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