Try beta.chemspider
N-{[(4-Methoxy-2-methylphenyl)carbamoyl]carbamoyl}-N-pentylmethanesulfonamide
CCCCCN(C(=O)NC(=O)Nc1ccc(cc1C)OC)S(=O)(=O)C
InChI=1S/C16H25N3O5S/c1-5-6-7-10-19(25(4,22)23)16(21)18-15(20)17-14-9-8-13(24-3)11-12(14)2/h8-9,11H,5-7,10H2,1-4H3,(H2,17,18,20,21)
NIGBXVGCAHFDCC-UHFFFAOYSA-N
CSID:3191593, http://www.chemspider.com/Chemical-Structure.3191593.html (accessed 04:31, Jun 1, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.18 (Adapted Stein & Brown method) Melting Pt (deg C): 253.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-013 (Modified Grain method) Subcooled liquid VP: 1.5E-010 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): 3.191 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.383E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -11.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8657 Biowin2 (Non-Linear Model) : 0.9171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5437 (weeks-months) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0673 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0964 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): 2E-008 Pa (1.5E-010 mm Hg) Log Koa (Koawin est ): 15.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 150 Octanol/air (Koa) model: 986 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 = 104.8517 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 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 : 352.6 Log Koc: 2.547 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 = 2.147 (BCF = 140.3) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.7E+010 hours (1.542E+009 days) Half-Life from Model Lake : 4.036E+011 hours (1.682E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00223 2.45 1000 Water 11.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.33 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight