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(1Z)-1-[(4-Fluorophenyl)imino]-1H-isoindol-3-amine
c1ccc\2c(c1)C(=N/C2=N\c3ccc(cc3)F)N
InChI=1S/C14H10FN3/c15-9-5-7-10(8-6-9)17-14-12-4-2-1-3-11(12)13(16)18-14/h1-8H,(H2,16,17,18)
ZMTAZNALQHNNRR-UHFFFAOYSA-N
CSID:615160, http://www.chemspider.com/Chemical-Structure.615160.html (accessed 15:05, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.62 (Adapted Stein & Brown method) Melting Pt (deg C): 129.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-006 (Modified Grain method) Subcooled liquid VP: 6.99E-005 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): 24.27 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 115.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.224E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -7.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1763 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2635 (weeks-months) Biowin4 (Primary Survey Model) : 3.5160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0835 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.00932 Pa (6.99E-005 mm Hg) Log Koa (Koawin est ): 11.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000322 Octanol/air (Koa) model: 0.0783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0115 Mackay model : 0.0251 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8328 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.452 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.396E+005 Log Koc: 5.145 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 = 2.048 (BCF = 111.8) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.178E+006 hours (1.324E+005 days) Half-Life from Model Lake : 3.466E+007 hours (1.444E+006 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00212 8.9 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.987 8.1e+003 0 Persistence Time: 1.84e+003 hr
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