Try beta.chemspider
N-Ethyl-N-[2,4,6-tris(2-methyl-2-propanyl)phenyl]formamide
CCN(C=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI=1S/C21H35NO/c1-11-22(14-23)18-16(20(5,6)7)12-15(19(2,3)4)13-17(18)21(8,9)10/h12-14H,11H2,1-10H3
CEVSNDWOTXZWCU-UHFFFAOYSA-N
CSID:1270819, http://www.chemspider.com/Chemical-Structure.1270819.html (accessed 17:38, Apr 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.55 (Adapted Stein & Brown method) Melting Pt (deg C): 138.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method) Subcooled liquid VP: 2.2E-005 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): 0.007169 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.091E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -3.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2547 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8069 (months ) Biowin4 (Primary Survey Model) : 3.1347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6951 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): 0.00293 Pa (2.2E-005 mm Hg) Log Koa (Koawin est ): 10.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0356 Mackay model : 0.0756 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2664 E-12 cm3/molecule-sec Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9153 Log Koc: 3.962 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 = 4.565 (BCF = 3.672e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 3.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 265.3 hours (11.05 days) Half-Life from Model Lake : 3043 hours (126.8 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.103 12.1 1000 Water 1.51 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight