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3-(3,3-Diphenylpropyl)decahydropyrido[1,2-d][1,4]diazepine
c1ccc(cc1)C(CCN2CCC3CCCCN3CC2)c4ccccc4
InChI=1S/C24H32N2/c1-3-9-21(10-4-1)24(22-11-5-2-6-12-22)15-18-25-17-14-23-13-7-8-16-26(23)20-19-25/h1-6,9-12,23-24H,7-8,13-20H2
WCJLKLHEKKVIAF-UHFFFAOYSA-N
CSID:186985, http://www.chemspider.com/Chemical-Structure.186985.html (accessed 20:41, Apr 26, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.66 (Adapted Stein & Brown method) Melting Pt (deg C): 174.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-008 (Modified Grain method) Subcooled liquid VP: 7.47E-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): 2.287 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.271E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -8.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4819 Biowin2 (Non-Linear Model) : 0.0988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8885 (months ) Biowin4 (Primary Survey Model) : 2.7101 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1529 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7816 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): 9.96E-005 Pa (7.47E-007 mm Hg) Log Koa (Koawin est ): 13.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0301 Octanol/air (Koa) model: 5.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.521 Mackay model : 0.707 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.4192 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.455E+006 Log Koc: 6.737 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 = 3.312 (BCF = 2051) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.545E+006 hours (2.727E+005 days) Half-Life from Model Lake : 7.14E+007 hours (2.975E+006 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.00138 1.5 1000 Water 5.39 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 25.8 1.3e+004 0 Persistence Time: 3.69e+003 hr
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