Try beta.chemspider
- Double-bond stereo
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide
CC/C=C\CC/C=C/C(=O)NC1CC1
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+
BTSTZWOTLKSKHV-ODYTWBPASA-N
CSID:9644436, http://www.chemspider.com/Chemical-Structure.9644436.html (accessed 06:32, Apr 25, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.95 (Adapted Stein & Brown method) Melting Pt (deg C): 110.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-005 (Modified Grain method) Subcooled liquid VP: 0.000156 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): 105 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 704.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.523E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -5.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9741 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0162 (weeks ) Biowin4 (Primary Survey Model) : 4.0434 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4890 Biowin6 (MITI Non-Linear Model): 0.4006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5458 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): 0.0208 Pa (0.000156 mm Hg) Log Koa (Koawin est ): 8.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000144 Octanol/air (Koa) model: 0.000135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00518 Mackay model : 0.0114 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3361 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 95.5961 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.343 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 416.5 Log Koc: 2.620 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 = 1.693 (BCF = 49.32) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 5.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.423E+004 hours (593 days) Half-Life from Model Lake : 1.554E+005 hours (6474 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.111 1.21 1000 Water 24.3 360 1000 Soil 75 720 1000 Sediment 0.501 3.24e+003 0 Persistence Time: 481 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight