Try beta.chemspider
N-Cyclopentyl-4-(2,4-dichlorobenzyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CC1(C(=O)N(c2cc(ccc2O1)C(=O)NC3CCCC3)Cc4ccc(cc4Cl)Cl)C
InChI=1S/C23H24Cl2N2O3/c1-23(2)22(29)27(13-15-7-9-16(24)12-18(15)25)19-11-14(8-10-20(19)30-23)21(28)26-17-5-3-4-6-17/h7-12,17H,3-6,13H2,1-2H3,(H,26,28)
WMZIAASOGXKRMT-UHFFFAOYSA-N
CSID:2474012, http://www.chemspider.com/Chemical-Structure.2474012.html (accessed 16:54, May 11, 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): 619.20 (Adapted Stein & Brown method) Melting Pt (deg C): 268.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-014 (Modified Grain method) Subcooled liquid VP: 2.32E-011 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): 0.04972 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.848E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -9.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5380 Biowin2 (Non-Linear Model) : 0.1874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4187 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2062 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4401 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): 3.09E-009 Pa (2.32E-011 mm Hg) Log Koa (Koawin est ): 15.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 970 Octanol/air (Koa) model: 406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1393 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6585 Log Koc: 3.819 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 = 3.351 (BCF = 2246) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.604E+008 hours (1.918E+007 days) Half-Life from Model Lake : 5.022E+009 hours (2.093E+008 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 0.0314 7.75 1000 Water 3.11 4.32e+003 1000 Soil 70.4 8.64e+003 1000 Sediment 26.5 3.89e+004 0 Persistence Time: 7.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight