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- Double-bond stereo
(2Z)-3-Hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2-pentenenitrile
CC/C(=C(\C#N)/c1nnc2n1CCCCC2)/O
InChI=1S/C12H16N4O/c1-2-10(17)9(8-13)12-15-14-11-6-4-3-5-7-16(11)12/h17H,2-7H2,1H3/b10-9-
IUDCNAWTVIASTO-KTKRTIGZSA-N
CSID:10855157, http://www.chemspider.com/Chemical-Structure.10855157.html (accessed 13:09, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.35 (Adapted Stein & Brown method) Melting Pt (deg C): 159.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-007 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): 576.5 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4780.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.502E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -8.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1574 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6886 (weeks-months) Biowin4 (Primary Survey Model) : 3.5083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3269 Biowin6 (MITI Non-Linear Model): 0.1582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3134 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 10.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 0.479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.4781 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.038 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.682500 E-17 cm3/molecule-sec Half-Life = 1.679 Days (at 7E11 mol/cm3) Half-Life = 40.299 Hrs Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 604.6 Log Koc: 2.781 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 = 0.603 (BCF = 4.009) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 2.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.486E+007 hours (1.452E+006 days) Half-Life from Model Lake : 3.803E+008 hours (1.584E+007 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.00271 8.06 1000 Water 29.2 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.26e+003 hr
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