Try beta.chemspider
6-(2-Chlorobenzyl)-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Cc1c(c(n2c(n1)c(cn2)C(=O)NC3CCCCC3)C)Cc4ccccc4Cl
InChI=1S/C22H25ClN4O/c1-14-18(12-16-8-6-7-11-20(16)23)15(2)27-21(25-14)19(13-24-27)22(28)26-17-9-4-3-5-10-17/h6-8,11,13,17H,3-5,9-10,12H2,1-2H3,(H,26,28)
HEVPLADQHYSEDN-UHFFFAOYSA-N
CSID:2686909, http://www.chemspider.com/Chemical-Structure.2686909.html (accessed 22:26, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.20 (Adapted Stein & Brown method) Melting Pt (deg C): 246.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-012 (Modified Grain method) Subcooled liquid VP: 3.9E-010 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): 0.01594 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.046E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -13.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7503 Biowin2 (Non-Linear Model) : 0.4451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8367 (months ) Biowin4 (Primary Survey Model) : 3.1096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1565 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0372 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): 5.2E-008 Pa (3.9E-010 mm Hg) Log Koa (Koawin est ): 19.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.7 Octanol/air (Koa) model: 8.05E+006 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 = 151.7306 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs 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 : 7443 Log Koc: 3.872 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 = 4.081 (BCF = 1.205e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.64E+011 hours (4.017E+010 days) Half-Life from Model Lake : 1.052E+013 hours (4.382E+011 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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-005 1.69 1000 Water 1.97 1.44e+003 1000 Soil 47.5 2.88e+003 1000 Sediment 50.5 1.3e+004 0 Persistence Time: 5.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight