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N-(2-Chlorophenyl)-2-(11-ethyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide
CCC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)Nc4ccccc4Cl
InChI=1S/C25H28ClN3O2/c1-4-20-24-19(13-25(2,3)14-22(24)30)27-18-11-7-8-12-21(18)29(20)15-23(31)28-17-10-6-5-9-16(17)26/h5-12,20,27H,4,13-15H2,1-3H3,(H,28,31)
VFAGDEBNSOPEPN-UHFFFAOYSA-N
CSID:12267197, http://www.chemspider.com/Chemical-Structure.12267197.html (accessed 07:23, May 21, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.58 (Adapted Stein & Brown method) Melting Pt (deg C): 265.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-011 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): 0.1206 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.569E-013 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) : -0.0493 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3461 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6839 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2975 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3636 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 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 = 296.9875 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.931 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 : 1.893E+005 Log Koc: 5.277 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 = 3.058 (BCF = 1142) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.57E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.433E+009 hours (1.43E+008 days) Half-Life from Model Lake : 3.745E+010 hours (1.56E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.00568 0.864 1000 Water 4.37 4.32e+003 1000 Soil 79.4 8.64e+003 1000 Sediment 16.2 3.89e+004 0 Persistence Time: 6e+003 hr
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