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3-Phenyl-3-(trifluoromethyl)diaziridine
c1ccc(cc1)C2(NN2)C(F)(F)F
InChI=1S/C8H7F3N2/c9-8(10,11)7(12-13-7)6-4-2-1-3-5-6/h1-5,12-13H
IDYOLIBOFIMVHB-UHFFFAOYSA-N
CSID:525477, http://www.chemspider.com/Chemical-Structure.525477.html (accessed 14:08, Jun 3, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.60 (Adapted Stein & Brown method) Melting Pt (deg C): 63.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.028 (Modified Grain method) Subcooled liquid VP: 0.0646 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): 858.8 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.072E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -3.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0817 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0803 (months ) Biowin4 (Primary Survey Model) : 3.1533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0598 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2429 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): 8.61 Pa (0.0646 mm Hg) Log Koa (Koawin est ): 5.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E-007 Octanol/air (Koa) model: 1.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-005 Mackay model : 2.79E-005 Octanol/air (Koa) model: 9.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2958 E-12 cm3/molecule-sec Half-Life = 2.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3967 Log Koc: 3.599 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 = 0.893 (BCF = 7.817) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 6.16E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 131.8 hours (5.49 days) Half-Life from Model Lake : 1553 hours (64.69 days) Removal In Wastewater Treatment: Total removal: 2.65 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 59.8 1000 Water 28.7 1.44e+003 1000 Soil 69.5 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 1.06e+003 hr
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