Try beta.chemspider
N-[(8-Fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]-3-furamide
CN1c2cc(ccc2C(=NCC1CNC(=O)c3ccoc3)c4ccccc4)F
InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)
QJSCDZOUCFWCKD-UHFFFAOYSA-N
CSID:2308141, http://www.chemspider.com/Chemical-Structure.2308141.html (accessed 13:27, Apr 28, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.45 (Adapted Stein & Brown method) Melting Pt (deg C): 228.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method) Subcooled liquid VP: 3.65E-009 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): 0.3138 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.751E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -11.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7008 Biowin2 (Non-Linear Model) : 0.4792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0781 (months ) Biowin4 (Primary Survey Model) : 3.2255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1852 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7066 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): 4.87E-007 Pa (3.65E-009 mm Hg) Log Koa (Koawin est ): 16.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16 Octanol/air (Koa) model: 1.29E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.6475 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.499000 E-17 cm3/molecule-sec Half-Life = 2.297 Days (at 7E11 mol/cm3) Half-Life = 55.118 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.065E+005 Log Koc: 5.957 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 = 3.022 (BCF = 1053) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 3.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.622E+010 hours (1.509E+009 days) Half-Life from Model Lake : 3.952E+011 hours (1.647E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 4.74e-005 1.12 1000 Water 6.78 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 14.2 1.3e+004 0 Persistence Time: 3.32e+003 hr
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