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3-[(4-Chlorophenyl)(phenyl)methyl]decahydropyrido[1,2-d][1,4]diazepine
c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCC4CCCCN4CC3
InChI=1S/C22H27ClN2/c23-20-11-9-19(10-12-20)22(18-6-2-1-3-7-18)25-15-13-21-8-4-5-14-24(21)16-17-25/h1-3,6-7,9-12,21-22H,4-5,8,13-17H2
LAQXULWFFYTDRD-UHFFFAOYSA-N
CSID:186984, http://www.chemspider.com/Chemical-Structure.186984.html (accessed 15:17, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.14 (Adapted Stein & Brown method) Melting Pt (deg C): 176.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-008 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 1.474 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.301E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -8.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1137 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7206 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5992 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2728 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2442 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): 0.000129 Pa (9.66E-007 mm Hg) Log Koa (Koawin est ): 13.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0233 Octanol/air (Koa) model: 21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.457 Mackay model : 0.651 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.0026 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.651E+006 Log Koc: 6.423 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 = 3.449 (BCF = 2813) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 7.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+007 hours (6.556E+005 days) Half-Life from Model Lake : 1.717E+008 hours (7.152E+006 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000184 1.49 1000 Water 2.2 4.32e+003 1000 Soil 73.4 8.64e+003 1000 Sediment 24.4 3.89e+004 0 Persistence Time: 1.06e+004 hr
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