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N-[3-(Dimethylamino)propyl]-2-(3,3-dimethyl-1-oxo-11-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide
CC1(CC2=C(C(N(c3ccccc3N2)CC(=O)NCCCN(C)C)c4ccccc4)C(=O)C1)C
InChI=1S/C28H36N4O2/c1-28(2)17-22-26(24(33)18-28)27(20-11-6-5-7-12-20)32(23-14-9-8-13-21(23)30-22)19-25(34)29-15-10-16-31(3)4/h5-9,11-14,27,30H,10,15-19H2,1-4H3,(H,29,34)
FWKIOYPTXJPQKK-UHFFFAOYSA-N
CSID:12267222, http://www.chemspider.com/Chemical-Structure.12267222.html (accessed 05:35, May 9, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.98 (Adapted Stein & Brown method) Melting Pt (deg C): 278.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-015 (Modified Grain method) Subcooled liquid VP: 6.2E-012 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): 1.04 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.740E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0451 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2699 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5334 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3706 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9474 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): 8.27E-010 Pa (6.2E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 370.3245 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.796 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.612E+005 Log Koc: 5.558 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 = 2.085 (BCF = 121.6) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 5.74E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.189E+011 hours (9.121E+009 days) Half-Life from Model Lake : 2.388E+012 hours (9.95E+010 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00207 0.693 1000 Water 5.28 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.803 3.89e+004 0 Persistence Time: 6.34e+003 hr
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