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4-[3-(Adamantan-1-yl)-1-phenyl-1H-pyrazol-4-yl]-6-amino-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Cc1c2c(n[nH]1)OC(=C(C2c3cn(nc3C45CC6CC(C4)CC(C6)C5)c7ccccc7)C#N)N
InChI=1S/C27H28N6O/c1-15-22-23(20(13-28)25(29)34-26(22)31-30-15)21-14-33(19-5-3-2-4-6-19)32-24(21)27-10-16-7-17(11-27)9-18(8-16)12-27/h2-6,14,16-18,23H,7-12,29H2,1H3,(H,30,31)
BPLWBYBFDHBFAN-UHFFFAOYSA-N
CSID:2632112, http://www.chemspider.com/Chemical-Structure.2632112.html (accessed 18:58, May 16, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.08 (Adapted Stein & Brown method) Melting Pt (deg C): 288.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-015 (Modified Grain method) Subcooled liquid VP: 1.71E-012 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): 0.9475 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -16.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1783 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7432 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5521 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): 2.28E-010 Pa (1.71E-012 mm Hg) Log Koa (Koawin est ): 20.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 1.09E+008 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 = 194.7938 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs 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 : 9.995E+005 Log Koc: 6.000 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 = 2.838 (BCF = 687.9) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.82E+014 hours (2.425E+013 days) Half-Life from Model Lake : 6.349E+015 hours (2.646E+014 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 3.67e-006 1.3 1000 Water 3.48 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.57 3.89e+004 0 Persistence Time: 8.69e+003 hr
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