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N-[3,5-Dimethoxy-2-(phenylsulfanyl)benzyl]-2-(phenylsulfanyl)ethanamine
S(c1ccccc1)c2c(cc(OC)cc2OC)CNCCSc3ccccc3
InChI=1S/C23H25NO2S2/c1-25-19-15-18(17-24-13-14-27-20-9-5-3-6-10-20)23(22(16-19)26-2)28-21-11-7-4-8-12-21/h3-12,15-16,24H,13-14,17H2,1-2H3
HMRBQGUGVGHLJC-UHFFFAOYSA-N
CSID:9010758, http://www.chemspider.com/Chemical-Structure.9010758.html (accessed 14:37, Jul 3, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.13 (Adapted Stein & Brown method) Melting Pt (deg C): 224.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-011 (Modified Grain method) Subcooled liquid VP: 6.31E-009 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): 0.1223 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -11.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2254 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2419 (months ) Biowin4 (Primary Survey Model) : 3.4612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0540 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5461 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): 8.41E-007 Pa (6.31E-009 mm Hg) Log Koa (Koawin est ): 17.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57 Octanol/air (Koa) model: 1.38E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.9902 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.285 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.658E+006 Log Koc: 6.425 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 = 4.110 (BCF = 1.289e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 7.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.533E+010 hours (6.386E+008 days) Half-Life from Model Lake : 1.672E+011 hours (6.967E+009 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 3.94e-005 0.876 1000 Water 1.91 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 51.1 1.3e+004 0 Persistence Time: 5.58e+003 hr
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