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N-(Adamantan-1-ylmethyl)-4-chloro-3-(4-morpholinylsulfonyl)benzamide
c1cc(c(cc1C(=O)NCC23CC4CC(C2)CC(C4)C3)S(=O)(=O)N5CCOCC5)Cl
InChI=1S/C22H29ClN2O4S/c23-19-2-1-18(10-20(19)30(27,28)25-3-5-29-6-4-25)21(26)24-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-2,10,15-17H,3-9,11-14H2,(H,24,26)
KZZBYGCXVMRCDS-UHFFFAOYSA-N
CSID:11017868, http://www.chemspider.com/Chemical-Structure.11017868.html (accessed 06:46, May 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.61 (Adapted Stein & Brown method) Melting Pt (deg C): 261.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-013 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 0.4731 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.953E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -12.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0283 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7165 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0711 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1250 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0676 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): 7.92E-009 Pa (5.94E-011 mm Hg) Log Koa (Koawin est ): 16.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 379 Octanol/air (Koa) model: 5.19E+003 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 = 104.6050 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs 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 : 3.265E+004 Log Koc: 4.514 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 = 2.437 (BCF = 273.6) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.163E+010 hours (3.818E+009 days) Half-Life from Model Lake : 9.996E+011 hours (4.165E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000594 2.46 1000 Water 4.04 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.08 3.89e+004 0 Persistence Time: 8.02e+003 hr
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