Try beta.chemspider
N-Mesityl-9H-xanthene-9-carboxamide
Cc1cc(c(c(c1)C)NC(=O)C2c3ccccc3Oc4c2cccc4)C
InChI=1S/C23H21NO2/c1-14-12-15(2)22(16(3)13-14)24-23(25)21-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)21/h4-13,21H,1-3H3,(H,24,25)
VWNUUQCPQNCQGK-UHFFFAOYSA-N
CSID:658554, http://www.chemspider.com/Chemical-Structure.658554.html (accessed 23:55, Jul 6, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.68 (Adapted Stein & Brown method) Melting Pt (deg C): 224.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-011 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 0.01723 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -9.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1448 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0285 (months ) Biowin4 (Primary Survey Model) : 3.3607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2091 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7048 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): 8.64E-007 Pa (6.48E-009 mm Hg) Log Koa (Koawin est ): 14.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8528 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.030 Hrs 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 : 5.056E+005 Log Koc: 5.704 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 = 3.344 (BCF = 2209) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 5.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.02E+008 hours (8.419E+006 days) Half-Life from Model Lake : 2.204E+009 hours (9.184E+007 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00372 8.06 1000 Water 5.17 1.44e+003 1000 Soil 67.9 2.88e+003 1000 Sediment 26.9 1.3e+004 0 Persistence Time: 3.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight