N-[Bis(1-aziridinyl)phosphoryl]-4-fluorobenzamide
c1cc(ccc1C(=O)NP(=O)(N2CC2)N3CC3)F
InChI=1S/C11H13FN3O2P/c12-10-3-1-9(2-4-10)11(16)13-18(17,14-5-6-14)15-7-8-15/h1-4H,5-8H2,(H,13,16,17)
GDNAXBLBWKDNIR-UHFFFAOYSA-N
CSID:107446, http://www.chemspider.com/Chemical-Structure.107446.html (accessed 04:57, Apr 19, 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) = 0.58 Log Kow (Exper. database match) = 0.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.18 (Adapted Stein & Brown method) Melting Pt (deg C): 85.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-007 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 3402 log Kow used: 0.86 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.279E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (exp database) Log Kaw used: -14.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0195 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1431 (months ) Biowin4 (Primary Survey Model) : 3.6782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5936 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 14.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5812 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.86 (expkow database) Volatilization from Water: Henry LC: 2.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.468E+012 hours (1.862E+011 days) Half-Life from Model Lake : 4.874E+013 hours (2.031E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.39e-009 12.5 1000 Water 44.8 1.44e+003 1000 Soil 55.1 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.26e+003 hr
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