Try beta.chemspider
N-[3-(1-Azepanyl)propyl]-2-(3-chlorobenzyl)-8-methyl-4,5-dihydro-2H-furo[2,3-g]indazole-7-carboxamide
Cc1c-2c(oc1C(=O)NCCCN3CCCCCC3)CCc4c2nn(c4)Cc5cccc(c5)Cl
InChI=1S/C27H33ClN4O2/c1-19-24-23(34-26(19)27(33)29-12-7-15-31-13-4-2-3-5-14-31)11-10-21-18-32(30-25(21)24)17-20-8-6-9-22(28)16-20/h6,8-9,16,18H,2-5,7,10-15,17H2,1H3,(H,29,33)
QIMIVXYOASYMQZ-UHFFFAOYSA-N
CSID:20341578, http://www.chemspider.com/Chemical-Structure.20341578.html (accessed 04:51, Jun 1, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.19 (Adapted Stein & Brown method) Melting Pt (deg C): 277.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.91E-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): 0.008699 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.222E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0483 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5370 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4469 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9877 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): 9.21E-010 Pa (6.91E-012 mm Hg) Log Koa (Koawin est ): 18.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E+003 Octanol/air (Koa) model: 2.38E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.8297 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.635 Min Ozone Reaction: OVERALL Ozone Rate Constant = 164.937485 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.005 Min 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 : 3.868E+005 Log Koc: 5.588 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 = 3.841 (BCF = 6939) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.421E+011 hours (2.675E+010 days) Half-Life from Model Lake : 7.004E+012 hours (2.918E+011 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.00032 0.138 1000 Water 1.51 4.32e+003 1000 Soil 56.8 8.64e+003 1000 Sediment 41.7 3.89e+004 0 Persistence Time: 1.05e+004 hr
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