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1-Methyl-1-nitroso-3-(tetrahydro-2H-pyran-4-yl)urea
CN(C(=O)NC1CCOCC1)N=O
InChI=1S/C7H13N3O3/c1-10(9-12)7(11)8-6-2-4-13-5-3-6/h6H,2-5H2,1H3,(H,8,11)
YNCHGGQBYMXIDI-UHFFFAOYSA-N
CSID:87867, http://www.chemspider.com/Chemical-Structure.87867.html (accessed 01:50, Jul 4, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.36 (Adapted Stein & Brown method) Melting Pt (deg C): 110.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000153 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 2.006e+004 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5817e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.879E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -10.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3111 Biowin2 (Non-Linear Model) : 0.0440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7768 (weeks ) Biowin4 (Primary Survey Model) : 3.5679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2485 Biowin6 (MITI Non-Linear Model): 0.1044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0587 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 11.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 0.0536 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 0.811 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6486 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.96 Log Koc: 1.505 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: 0.47 (estimated) Volatilization from Water: Henry LC: 3.31E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.42E+009 hours (1.008E+008 days) Half-Life from Model Lake : 2.64E+010 hours (1.1E+009 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 7.67e-006 7.2 1000 Water 37.5 360 1000 Soil 62.4 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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