Try beta.chemspider
N,N-Dimethyl-1-[2-(1-naphthylsulfanyl)phenyl]methanamine
CN(C)Cc1ccccc1Sc2cccc3c2cccc3
InChI=1S/C19H19NS/c1-20(2)14-16-9-4-6-12-18(16)21-19-13-7-10-15-8-3-5-11-17(15)19/h3-13H,14H2,1-2H3
DGZUNQTZDDPLAE-UHFFFAOYSA-N
CSID:722014, http://www.chemspider.com/Chemical-Structure.722014.html (accessed 15:48, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.89 (Adapted Stein & Brown method) Melting Pt (deg C): 157.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 2.57E-006 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): 4.759 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.168E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -7.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4026 Biowin2 (Non-Linear Model) : 0.0329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2959 (weeks-months) Biowin4 (Primary Survey Model) : 3.1364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2101 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4550 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 12.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7868 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.944E+005 Log Koc: 5.694 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 = 3.319 (BCF = 2086) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 1.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.97E+005 hours (2.487E+004 days) Half-Life from Model Lake : 6.513E+006 hours (2.714E+005 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0093 1.11 1000 Water 7.77 900 1000 Soil 63.8 1.8e+003 1000 Sediment 28.4 8.1e+003 0 Persistence Time: 2.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight