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7-Chloro-5-(1-cyclohexen-1-yl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CN1c2ccc(cc2C(=NCC1=O)C3=CCCCC3)Cl
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
IQWYAQCHYZHJOS-UHFFFAOYSA-N
CSID:23551, http://www.chemspider.com/Chemical-Structure.23551.html (accessed 18:17, Apr 25, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.13 (Adapted Stein & Brown method) Melting Pt (deg C): 176.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.6725 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.401E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -5.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7088 Biowin2 (Non-Linear Model) : 0.4370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3336 (weeks-months) Biowin4 (Primary Survey Model) : 3.5359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1045 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7202 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): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 10.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 0.00759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 0.378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.7946 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.684580 E-17 cm3/molecule-sec Half-Life = 0.149 Days (at 7E11 mol/cm3) Half-Life = 3.579 Hrs Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.06E+004 Log Koc: 4.486 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 = 3.201 (BCF = 1588) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 9.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+004 hours (446.3 days) Half-Life from Model Lake : 1.17E+005 hours (4875 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.0305 1 1000 Water 10.9 900 1000 Soil 60 1.8e+003 1000 Sediment 29.1 8.1e+003 0 Persistence Time: 1.49e+003 hr
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