Try beta.chemspider
N-[3-(Diethylamino)propyl]-2-(4,5-diphenyl-1H-pyrazol-1-yl)acetamide
CCN(CC)CCCNC(=O)Cn1c(c(cn1)c2ccccc2)c3ccccc3
InChI=1S/C24H30N4O/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29)
PRHCHMGCDBUACR-UHFFFAOYSA-N
CSID:54662, http://www.chemspider.com/Chemical-Structure.54662.html (accessed 09:58, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.05 (Adapted Stein & Brown method) Melting Pt (deg C): 255.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-013 (Modified Grain method) Subcooled liquid VP: 1.26E-010 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): 0.6175 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.245E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -14.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0712 (months ) Biowin4 (Primary Survey Model) : 3.2115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0202 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4232 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): 1.68E-008 Pa (1.26E-010 mm Hg) Log Koa (Koawin est ): 18.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 179 Octanol/air (Koa) model: 6.31E+005 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 = 158.1683 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.811 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 : 8.193E+005 Log Koc: 5.913 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 = 2.685 (BCF = 483.8) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 2.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.841E+012 hours (2.017E+011 days) Half-Life from Model Lake : 5.281E+013 hours (2.2E+012 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 1.31e-005 1.62 1000 Water 7.88 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.16 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight