Try beta.chemspider
- Double-bond stereo
(2E)-N-[3-(Dimethylamino)propyl]-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide
CC(C)(C)c1ccc(cc1)/C=C/C(=O)NCCCN(C)C
InChI=1S/C18H28N2O/c1-18(2,3)16-10-7-15(8-11-16)9-12-17(21)19-13-6-14-20(4)5/h7-12H,6,13-14H2,1-5H3,(H,19,21)/b12-9+
GIUAEVKRLUBRSQ-FMIVXFBMSA-N
CSID:1606289, http://www.chemspider.com/Chemical-Structure.1606289.html (accessed 02:04, Apr 26, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.23 (Adapted Stein & Brown method) Melting Pt (deg C): 168.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 18.41 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 416.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4312 Biowin2 (Non-Linear Model) : 0.0877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0406 (months ) Biowin4 (Primary Survey Model) : 3.1956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1590 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9895 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 13.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.1174 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.7774 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.305E+004 Log Koc: 4.519 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 = 1.907 (BCF = 80.69) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.59E+008 hours (3.163E+007 days) Half-Life from Model Lake : 8.281E+009 hours (3.45E+008 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 9.65e-006 2.05 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight