Try beta.chemspider
3-(4-Fluorophenyl)-4-methyl-1H-1,5-benzodiazepin-2-amine
CC1=Nc2ccccc2NC(=C1c3ccc(cc3)F)N
InChI=1S/C16H14FN3/c1-10-15(11-6-8-12(17)9-7-11)16(18)20-14-5-3-2-4-13(14)19-10/h2-9,20H,18H2,1H3
RMWXROGQYWNQSD-UHFFFAOYSA-N
CSID:12904834, http://www.chemspider.com/Chemical-Structure.12904834.html (accessed 02:48, Jul 4, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.03 (Adapted Stein & Brown method) Melting Pt (deg C): 166.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 163.9 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.494E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -6.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2696 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.4104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1240 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1075 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): 0.000989 Pa (7.42E-006 mm Hg) Log Koa (Koawin est ): 10.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00303 Octanol/air (Koa) model: 0.00587 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0987 Mackay model : 0.195 Octanol/air (Koa) model: 0.32 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8586 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.345E+004 Log Koc: 4.728 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 = 2.068 (BCF = 117.1) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+005 hours (9800 days) Half-Life from Model Lake : 2.566E+006 hours (1.069E+005 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.0159 1.98 1000 Water 10.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 1.16 1.3e+004 0 Persistence Time: 2.35e+003 hr
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