- Double-bond stereo
4-[(4-Chlorophenyl)amino]-2-{4-[(2E)-2-(hydroxyimino)propanoyl]-1-piperazinyl}-6-isopropyl-5,6-dihydro-7H-pyrrolo[3,4-d]pyrimidin-7-one
Clc1ccc(cc1)Nc2nc(nc3C(=O)N(C(C)C)Cc23)N4CCN(C(=O)\C(=N\O)C)CC4
InChI=1S/C22H26ClN7O3/c1-13(2)30-12-17-18(21(30)32)25-22(26-19(17)24-16-6-4-15(23)5-7-16)29-10-8-28(9-11-29)20(31)14(3)27-33/h4-7,13,33H,8-12H2,1-3H3,(H,24,25,26)/b27-14+
OYOSXTKSOATNNB-MZJWZYIUSA-N
CSID:8023318, http://www.chemspider.com/Chemical-Structure.8023318.html (accessed 10:36, Dec 6, 2023)
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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.39 (Adapted Stein & Brown method) Melting Pt (deg C): 293.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-019 (Modified Grain method) Subcooled liquid VP: 6.77E-016 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): 0.4692 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 211.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.198E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -17.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3217 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4515 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3283 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): 9.03E-014 Pa (6.77E-016 mm Hg) Log Koa (Koawin est ): 21.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+007 Octanol/air (Koa) model: 1.59E+009 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 = 272.0581 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.307 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 : 3.269E+004 Log Koc: 4.514 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 = 2.332 (BCF = 214.8) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.866E+016 hours (1.611E+015 days) Half-Life from Model Lake : 4.217E+017 hours (1.757E+016 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000156 0.944 1000 Water 4.15 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.52 3.89e+004 0 Persistence Time: 7.96e+003 hr
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