Try beta.chemspider
N-[2-(4-Carbamoyl-1-piperidinyl)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxo-3,4-dihydro-1-phthalazinecarboxamide
COc1ccc(cc1OC)n2c(=O)c3ccccc3c(n2)C(=O)NCC(=O)N4CCC(CC4)C(=O)N
InChI=1S/C25H27N5O6/c1-35-19-8-7-16(13-20(19)36-2)30-25(34)18-6-4-3-5-17(18)22(28-30)24(33)27-14-21(31)29-11-9-15(10-12-29)23(26)32/h3-8,13,15H,9-12,14H2,1-2H3,(H2,26,32)(H,27,33)
QZAJIKXOMFJERB-UHFFFAOYSA-N
CSID:20223721, http://www.chemspider.com/Chemical-Structure.20223721.html (accessed 00:26, May 12, 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) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 799.01 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-020 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 283.9 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1053.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -22.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4069 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8297 (months ) Biowin4 (Primary Survey Model) : 3.9062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2134 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7533 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): 4.64E-014 Pa (3.48E-016 mm Hg) Log Koa (Koawin est ): 22.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+007 Octanol/air (Koa) model: 2.1E+010 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 = 169.9810 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 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 : 3.813E+004 Log Koc: 4.581 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 = 0.500 (BCF = 3.162) log Kow used: 0.52 (estimated) Volatilization from Water: Henry LC: 9.44E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.378E+021 hours (5.741E+019 days) Half-Life from Model Lake : 1.503E+022 hours (6.263E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.64e-008 1.51 1000 Water 47.2 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight