3,3-Bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
C1CC2CC1C(C2(C(F)(F)F)C(F)(F)F)(C#N)C#N
InChI=1S/C11H8F6N2/c12-10(13,14)9(11(15,16)17)7-2-1-6(3-7)8(9,4-18)5-19/h6-7H,1-3H2
MUIBMWREADMFQF-UHFFFAOYSA-N
CSID:118266, http://www.chemspider.com/Chemical-Structure.118266.html (accessed 10:17, Mar 29, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.58 (Adapted Stein & Brown method) Melting Pt (deg C): 76.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0015 (Modified Grain method) Subcooled liquid VP: 0.00465 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): 0.4114 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.354E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -4.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1815 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9606 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4545 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3395 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1135 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): 0.62 Pa (0.00465 mm Hg) Log Koa (Koawin est ): 9.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.84E-006 Octanol/air (Koa) model: 0.000458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000175 Mackay model : 0.000387 Octanol/air (Koa) model: 0.0354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3449 E-12 cm3/molecule-sec Half-Life = 2.001 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.912E+004 Log Koc: 4.464 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 = 3.189 (BCF = 1544) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.47E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 670.8 hours (27.95 days) Half-Life from Model Lake : 7458 hours (310.8 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.53 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 0.21 48 1000 Water 4.14 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 22.5 3.89e+004 0 Persistence Time: 6.01e+003 hr
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