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3-[(Dimethylcarbamoyl)amino]phenyl (2-methyl-2-propanyl)carbamate
CC(C)(C)NC(=O)Oc1cccc(c1)NC(=O)N(C)C
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)
OWNAXTAAAQTBSP-UHFFFAOYSA-N
CSID:276300, http://www.chemspider.com/Chemical-Structure.276300.html (accessed 07:15, May 23, 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) = 1.93 Log Kow (Exper. database match) = 1.66 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.76 (Adapted Stein & Brown method) Melting Pt (deg C): 162.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method) Subcooled liquid VP: 4.55E-006 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): 617.9 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 325 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 602.9 mg/L Wat Sol (Exper. database match) = 325.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5102 Biowin2 (Non-Linear Model) : 0.1582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3230 (weeks-months) Biowin4 (Primary Survey Model) : 3.4849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0598 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2777 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): 0.000607 Pa (4.55E-006 mm Hg) Log Koa (Koawin est ): 13.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00495 Octanol/air (Koa) model: 20.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.283 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3117 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.64 Log Koc: 1.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.854E+000 L/mol-sec Kb Half-Life at pH 8: 2.082 days Kb Half-Life at pH 7: 20.815 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 1.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.248E+010 hours (3.02E+009 days) Half-Life from Model Lake : 7.907E+011 hours (3.295E+010 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 1.79e-007 5.21 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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