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N~2~-[(2-Chloroethyl)(nitroso)carbamoyl]glycinamide
C(CCl)N(C(=O)NCC(=O)N)N=O
InChI=1S/C5H9ClN4O3/c6-1-2-10(9-13)5(12)8-3-4(7)11/h1-3H2,(H2,7,11)(H,8,12)
BESOTRXDCHQLBP-UHFFFAOYSA-N
CSID:91022, http://www.chemspider.com/Chemical-Structure.91022.html (accessed 21:56, Jun 15, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.33 (Adapted Stein & Brown method) Melting Pt (deg C): 166.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-007 (Modified Grain method) Subcooled liquid VP: 7.3E-006 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): 6289 log Kow used: -0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (KowWin est) Log Kaw used: -13.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7470 Biowin2 (Non-Linear Model) : 0.7079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5108 (weeks-months) Biowin4 (Primary Survey Model) : 3.6516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3675 Biowin6 (MITI Non-Linear Model): 0.1233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3315 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): 0.000973 Pa (7.3E-006 mm Hg) Log Koa (Koawin est ): 13.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00308 Octanol/air (Koa) model: 4.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.1 Mackay model : 0.198 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6872 E-12 cm3/molecule-sec Half-Life = 1.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.96 Log Koc: 1.892 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: -0.60 (estimated) Volatilization from Water: Henry LC: 3.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.746E+012 hours (1.144E+011 days) Half-Life from Model Lake : 2.995E+013 hours (1.248E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.92e-009 33.4 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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