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3-(4-Chlorophenyl)-2-methyl-4,5,6,7-tetrahydro-8H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one
Cc1c(c2[nH]c3c(c(=O)n2n1)CCC3)c4ccc(cc4)Cl
InChI=1S/C16H14ClN3O/c1-9-14(10-5-7-11(17)8-6-10)15-18-13-4-2-3-12(13)16(21)20(15)19-9/h5-8,18H,2-4H2,1H3
UCNZBUKKRNGBSJ-UHFFFAOYSA-N
CSID:12243310, http://www.chemspider.com/Chemical-Structure.12243310.html (accessed 20:37, Apr 24, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.10 (Adapted Stein & Brown method) Melting Pt (deg C): 191.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-009 (Modified Grain method) Subcooled liquid VP: 3.67E-007 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): 1.997 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -8.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2433 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1203 (months ) Biowin4 (Primary Survey Model) : 3.0730 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1977 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9575 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): 4.89E-005 Pa (3.67E-007 mm Hg) Log Koa (Koawin est ): 13.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0613 Octanol/air (Koa) model: 3.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.689 Mackay model : 0.831 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.5998 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.050 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 897.5 Log Koc: 2.953 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 = 2.717 (BCF = 521.7) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.38E+007 hours (9.915E+005 days) Half-Life from Model Lake : 2.596E+008 hours (1.082E+007 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.000762 1.95 1000 Water 7.87 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.75 1.3e+004 0 Persistence Time: 3.03e+003 hr
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