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- Double-bond stereo
(2Z)-[(1,3-Dioxolan-2-ylmethoxy)imino](phenyl)acetonitrile
c1ccc(cc1)/C(=N/OCC2OCCO2)/C#N
InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11+
WFVUIONFJOAYPK-SDNWHVSQSA-N
CSID:7850531, http://www.chemspider.com/Chemical-Structure.7850531.html (accessed 09:08, 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) = 2.78 Log Kow (Exper. database match) = 2.76 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.93 (Adapted Stein & Brown method) Melting Pt (deg C): 105.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method) MP (exp database): 77.7 deg C VP (exp database): 3.98E-06 mm Hg at 20 deg C Subcooled liquid VP: 1.32E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 130.1 log Kow used: 2.76 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 376.13 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-007 atm-m3/mole Group Method: Incomplete Exper Database: 6.08E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.097E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (exp database) Log Kaw used: -5.605 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3774 Biowin2 (Non-Linear Model) : 0.3307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6082 (weeks-months) Biowin4 (Primary Survey Model) : 3.4329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2382 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1120 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 8.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 5.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.00453 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0620 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.733 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.87 Log Koc: 1.838 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 = 1.425 (BCF = 26.62) log Kow used: 2.76 (expkow database) Volatilization from Water: Henry LC: 6.08E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.468E+004 hours (611.5 days) Half-Life from Model Lake : 1.602E+005 hours (6676 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.253 13.5 1000 Water 17.2 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.29e+003 hr
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