N,N'-1,4-Butanediyldi(1-aziridinecarboxamide)
C1CN1C(=O)NCCCCNC(=O)N2CC2
InChI=1S/C10H18N4O2/c15-9(13-5-6-13)11-3-1-2-4-12-10(16)14-7-8-14/h1-8H2,(H,11,15)(H,12,16)
MOURVDBXDGXQCF-UHFFFAOYSA-N
CSID:21619, http://www.chemspider.com/Chemical-Structure.21619.html (accessed 08:06, Nov 29, 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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.25 (Adapted Stein & Brown method) Melting Pt (deg C): 173.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-008 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 3486 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3439e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.712E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -17.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6398 Biowin2 (Non-Linear Model) : 0.4491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6991 (weeks-months) Biowin4 (Primary Survey Model) : 3.5213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3155 Biowin6 (MITI Non-Linear Model): 0.2071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4600 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): 0.00042 Pa (3.15E-006 mm Hg) Log Koa (Koawin est ): 17.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00714 Octanol/air (Koa) model: 4.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.205 Mackay model : 0.364 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6232 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.721 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.5 Log Koc: 2.166 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: -0.41 (estimated) Volatilization from Water: Henry LC: 5.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+016 hours (6.316E+014 days) Half-Life from Model Lake : 1.654E+017 hours (6.89E+015 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 1.08e-012 15.4 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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