Try beta.chemspider
N-(4-{[4-(4-Methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)-2-pyrimidinyl]sulfanyl}phenyl)cyclopropanecarboxamide
O=C(Nc4ccc(Sc2nc(Nc1ccnn1)cc(n2)N3CCCN(C)CC3)cc4)C5CC5
InChI=1S/C23H28N8OS/c1-30-11-2-12-31(14-13-30)21-15-20(26-19-9-10-24-29-19)27-23(28-21)33-18-7-5-17(6-8-18)25-22(32)16-3-4-16/h5-10,15-16H,2-4,11-14H2,1H3,(H,25,32)(H2,24,26,27,28,29)
DIAVIVHVZVGOSJ-UHFFFAOYSA-N
CSID:8180235, http://www.chemspider.com/Chemical-Structure.8180235.html (accessed 03:20, May 6, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.51 (Adapted Stein & Brown method) Melting Pt (deg C): 310.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-017 (Modified Grain method) Subcooled liquid VP: 9.28E-014 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): 37.97 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.370E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -22.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0922 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4737 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6985 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6623 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7075 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): 1.24E-011 Pa (9.28E-014 mm Hg) Log Koa (Koawin est ): 24.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+005 Octanol/air (Koa) model: 7.16E+011 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 = 311.6372 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.712 Min 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 : 1.135E+005 Log Koc: 5.055 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 = 0.654 (BCF = 4.505) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 4.82E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.618E+021 hours (1.091E+020 days) Half-Life from Model Lake : 2.856E+022 hours (1.19E+021 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 6.2e-011 0.824 1000 Water 30.2 4.32e+003 1000 Soil 69.7 8.64e+003 1000 Sediment 0.0952 3.89e+004 0 Persistence Time: 2.46e+003 hr
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