(2,6-Dimethyl-4-nitroso-1-piperazinyl)(phenyl)methanone
CC1CN(CC(N1C(=O)c2ccccc2)C)N=O
InChI=1S/C13H17N3O2/c1-10-8-15(14-18)9-11(2)16(10)13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
FDCJUXDANKKYRM-UHFFFAOYSA-N
CSID:131984, http://www.chemspider.com/Chemical-Structure.131984.html (accessed 01:15, Oct 3, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.60 (Adapted Stein & Brown method) Melting Pt (deg C): 149.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-005 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): 752.1 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5445.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.470E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -10.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4436 Biowin2 (Non-Linear Model) : 0.6745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2353 (months ) Biowin4 (Primary Survey Model) : 3.7197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3110 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 12.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0469 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3277 Log Koc: 3.515 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 = 0.664 (BCF = 4.611) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.989E+009 hours (1.246E+008 days) Half-Life from Model Lake : 3.261E+010 hours (1.359E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.72e-006 4.42 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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