Try beta.chemspider
1-[(5-Iodo-1-naphthyl)sulfonyl]-1,4-diazepane
c1cc2c(cccc2I)c(c1)S(=O)(=O)N3CCCNCC3
InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
GEHJIACZUFWBTK-UHFFFAOYSA-N
CSID:4071, http://www.chemspider.com/Chemical-Structure.4071.html (accessed 21:51, Jun 15, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.03 (Adapted Stein & Brown method) Melting Pt (deg C): 212.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 41.01 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.700E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0554 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2587 (weeks-months) Biowin4 (Primary Survey Model) : 3.1634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7291 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1593 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 12.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 1.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3043 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.974E+004 Log Koc: 4.599 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 = 1.807 (BCF = 64.06) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 8.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.478E+008 hours (6.16E+006 days) Half-Life from Model Lake : 1.613E+009 hours (6.72E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.00273 2.35 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.504 8.1e+003 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight