Try beta.chemspider
1-Nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene
c1cc(ccc1[N+](=O)[O-])OCC(C(F)F)(F)F
InChI=1S/C9H7F4NO3/c10-8(11)9(12,13)5-17-7-3-1-6(2-4-7)14(15)16/h1-4,8H,5H2
JEPDRBCJTPBIMP-UHFFFAOYSA-N
CSID:12551413, http://www.chemspider.com/Chemical-Structure.12551413.html (accessed 22:11, May 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.54 (Adapted Stein & Brown method) Melting Pt (deg C): 62.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00767 (Modified Grain method) Subcooled liquid VP: 0.0171 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): 18.65 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-005 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.370E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -2.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2700 Biowin2 (Non-Linear Model) : 0.0711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1999 (months ) Biowin4 (Primary Survey Model) : 3.2978 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1354 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0558 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): 2.28 Pa (0.0171 mm Hg) Log Koa (Koawin est ): 6.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-006 Octanol/air (Koa) model: 2.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-005 Mackay model : 0.000105 Octanol/air (Koa) model: 2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7904 E-12 cm3/molecule-sec Half-Life = 3.833 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.997 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3236 Log Koc: 3.510 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 = 1.731 (BCF = 53.78) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 41.43 hours (1.726 days) Half-Life from Model Lake : 585.4 hours (24.39 days) Removal In Wastewater Treatment: Total removal: 8.45 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.12 percent Total to Air: 1.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.45 92 1000 Water 14.3 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 0.527 1.3e+004 0 Persistence Time: 1.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight