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- Double-bond stereo
- 2 of 3 defined stereocentres
O1[C@@H]3CCNC2/C=C\C(=C/C)[C@]123
InChI=1S/C10H13NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,8-9,11H,5-6H2,1H3/b7-2+/t8?,9-,10+/m1/s1
XFDNFSFFQFVZGJ-MJLFEGKGSA-N
CSID:8187800, http://www.chemspider.com/Chemical-Structure.8187800.html (accessed 02:29, Jul 8, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.14 (Adapted Stein & Brown method) Melting Pt (deg C): 59.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0147 (Modified Grain method) Subcooled liquid VP: 0.0308 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): 6.511e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.849E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -5.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2924 Biowin2 (Non-Linear Model) : 0.0338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6421 (weeks-months) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4123 Biowin6 (MITI Non-Linear Model): 0.1347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0394 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): 4.11 Pa (0.0308 mm Hg) Log Koa (Koawin est ): 7.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31E-007 Octanol/air (Koa) model: 3.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.64E-005 Mackay model : 5.84E-005 Octanol/air (Koa) model: 0.000261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.6661 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.112 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.9 Log Koc: 2.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.622E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.021E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.008 seconds [cis-isomer] Ka Half-Life at pH 7: 0.034 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.215 (BCF = 1.641) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 2.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.625E+004 hours (1094 days) Half-Life from Model Lake : 2.864E+005 hours (1.193E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0296 0.41 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 658 hr
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