N-(3-Isopropoxyphenyl)-2-methylbenzamide
Cc1ccccc1C(=O)Nc2cccc(c2)OC(C)C
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
BCTQJXQXJVLSIG-UHFFFAOYSA-N
CSID:37994, http://www.chemspider.com/Chemical-Structure.37994.html (accessed 06:19, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Log Kow (Exper. database match) = 3.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.96 (Adapted Stein & Brown method) Melting Pt (deg C): 171.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-007 (Modified Grain method) MP (exp database): 92.5 deg C VP (exp database): 4.20E-07 mm Hg at 20 deg C Subcooled liquid VP: 1.95E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.8 log Kow used: 3.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 12.7 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.044 mg/L Wat Sol (Exper. database match) = 12.70 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.17E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.809E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (exp database) Log Kaw used: -6.320 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0160 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4168 (weeks-months) Biowin4 (Primary Survey Model) : 3.6732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2901 Biowin6 (MITI Non-Linear Model): 0.1378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0140 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): 0.00026 Pa (1.95E-006 mm Hg) Log Koa (Koawin est ): 9.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.00234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.294 Mackay model : 0.48 Octanol/air (Koa) model: 0.158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8815 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1218 Log Koc: 3.086 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (expkow database) Volatilization from Water: Henry LC: 1.17E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.213E+004 hours (3422 days) Half-Life from Model Lake : 8.961E+005 hours (3.734E+004 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0408 1.67 1000 Water 15 900 1000 Soil 83.4 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.31e+003 hr
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