Try beta.chemspider
N-(3,4-Dihydro-2H-thiochromen-4-yl)-2,2-diphenylacetamide
c1ccc(cc1)C(c2ccccc2)C(=O)NC3CCSc4c3cccc4
InChI=1S/C23H21NOS/c25-23(24-20-15-16-26-21-14-8-7-13-19(20)21)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,20,22H,15-16H2,(H,24,25)
NLSFVQNNUOSGJE-UHFFFAOYSA-N
CSID:11048642, http://www.chemspider.com/Chemical-Structure.11048642.html (accessed 23:49, Jul 4, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.09 (Adapted Stein & Brown method) Melting Pt (deg C): 229.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-011 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.1749 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.301E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -11.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0974 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3197 (weeks-months) Biowin4 (Primary Survey Model) : 3.4758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0957 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9198 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): 4.16E-007 Pa (3.12E-009 mm Hg) Log Koa (Koawin est ): 16.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21 Octanol/air (Koa) model: 4.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4914 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.493 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.221E+006 Log Koc: 6.508 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 = 3.350 (BCF = 2239) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.046E+009 hours (2.102E+008 days) Half-Life from Model Lake : 5.505E+010 hours (2.294E+009 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000522 4.98 1000 Water 6.78 900 1000 Soil 66.3 1.8e+003 1000 Sediment 26.9 8.1e+003 0 Persistence Time: 2.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight