Try beta.chemspider
[Methyl(nitroso)amino]methyl butyrate
CCCC(=O)OCN(C)N=O
InChI=1S/C6H12N2O3/c1-3-4-6(9)11-5-8(2)7-10/h3-5H2,1-2H3
QYSCDYCXQPWICC-UHFFFAOYSA-N
CSID:45288, http://www.chemspider.com/Chemical-Structure.45288.html (accessed 13:42, Apr 23, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.16 (Adapted Stein & Brown method) Melting Pt (deg C): 39.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00926 (Modified Grain method) Subcooled liquid VP: 0.0125 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): 8950 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.907e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3210 Biowin2 (Non-Linear Model) : 0.8256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6003 (weeks-months) Biowin4 (Primary Survey Model) : 3.8641 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5239 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9268 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): 1.67 Pa (0.0125 mm Hg) Log Koa (Koawin est ): 6.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-006 Octanol/air (Koa) model: 3.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-005 Mackay model : 0.000144 Octanol/air (Koa) model: 2.99E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8350 E-12 cm3/molecule-sec Half-Life = 0.635 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.94 Log Koc: 1.832 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.603E-001 L/mol-sec Kb Half-Life at pH 8: 17.429 days Kb Half-Life at pH 7: 174.294 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.096 (BCF = 1.247) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4309 hours (179.6 days) Half-Life from Model Lake : 4.712E+004 hours (1963 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.746 15.2 1000 Water 46.2 900 1000 Soil 52.9 1.8e+003 1000 Sediment 0.0982 8.1e+003 0 Persistence Time: 696 hr
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