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2-Methyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CC1(CC(=Nc2ccccc2N1)c3ccccc3)c4ccccc4
InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3
SDDSPCJRSZADIQ-UHFFFAOYSA-N
CSID:3014525, http://www.chemspider.com/Chemical-Structure.3014525.html (accessed 23:17, Jul 22, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.07 (Adapted Stein & Brown method) Melting Pt (deg C): 188.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-009 (Modified Grain method) Subcooled liquid VP: 5.18E-007 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): 0.3651 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4373 Biowin2 (Non-Linear Model) : 0.1885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2057 (months ) Biowin4 (Primary Survey Model) : 3.1450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1722 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8752 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): 6.91E-005 Pa (5.18E-007 mm Hg) Log Koa (Koawin est ): 11.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.611 Mackay model : 0.777 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9669 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.272E+005 Log Koc: 5.967 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 = 3.316 (BCF = 2069) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 4.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.16E+005 hours (9002 days) Half-Life from Model Lake : 2.357E+006 hours (9.821E+004 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0303 4.51 1000 Water 6.03 1.44e+003 1000 Soil 64.5 2.88e+003 1000 Sediment 29.5 1.3e+004 0 Persistence Time: 3.17e+003 hr
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