Try beta.chemspider
3-(Cyclopentylmethyl)-2,3,4,5-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-d]azepine-7-carbonitrile
c1ccc2c(c1)C3=C(CCN(CC3)CC4CCCC4)c5cc(ccc5O2)C#N
InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2
MUAHMQUPOQGKOQ-UHFFFAOYSA-N
CSID:49102, http://www.chemspider.com/Chemical-Structure.49102.html (accessed 09:19, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.41 (Adapted Stein & Brown method) Melting Pt (deg C): 213.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-010 (Modified Grain method) Subcooled liquid VP: 2.53E-008 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): 0.002228 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.492E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -8.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8048 Biowin2 (Non-Linear Model) : 0.9181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9851 (months ) Biowin4 (Primary Survey Model) : 3.0371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0692 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6234 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): 3.37E-006 Pa (2.53E-008 mm Hg) Log Koa (Koawin est ): 15.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.889 Octanol/air (Koa) model: 364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.5987 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.97E+006 Log Koc: 6.696 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 = 4.667 (BCF = 4.647e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 1.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.318E+006 hours (3.049E+005 days) Half-Life from Model Lake : 7.983E+007 hours (3.326E+006 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.000263 0.0253 1000 Water 1.59 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.56e+003 hr
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