Try beta.chemspider
2-Benzyl-7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1c(n(c2c1c3nc(nn3cn2)Cc4ccccc4)C5CCCCCC5)C
InChI=1S/C23H27N5/c1-16-17(2)28(19-12-8-3-4-9-13-19)22-21(16)23-25-20(26-27(23)15-24-22)14-18-10-6-5-7-11-18/h5-7,10-11,15,19H,3-4,8-9,12-14H2,1-2H3
ATCIQNAPMAFPMK-UHFFFAOYSA-N
CSID:20324276, http://www.chemspider.com/Chemical-Structure.20324276.html (accessed 18:18, May 3, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.37 (Adapted Stein & Brown method) Melting Pt (deg C): 224.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-011 (Modified Grain method) Subcooled liquid VP: 6.23E-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): 0.0007483 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -9.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8618 Biowin2 (Non-Linear Model) : 0.7748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1712 (months ) Biowin4 (Primary Survey Model) : 3.1082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1917 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0643 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): 8.31E-007 Pa (6.23E-009 mm Hg) Log Koa (Koawin est ): 16.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61 Octanol/air (Koa) model: 7.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2254 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.989E+006 Log Koc: 6.954 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 = 4.408 (BCF = 2.558e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 3.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.233E+008 hours (1.347E+007 days) Half-Life from Model Lake : 3.527E+009 hours (1.469E+008 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.00163 4.33 1000 Water 1.49 1.44e+003 1000 Soil 43.8 2.88e+003 1000 Sediment 54.7 1.3e+004 0 Persistence Time: 5.86e+003 hr
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